grimme-lab / censo Goto Github PK

Hello,

I may have found a problem I couldn't resolve yet with the part2 - optimization of CENSO. Each time, the optimization for each conformer crashed whereas .censorc may has been properly configured.

Going into details, when reading the "opt-part2.out" file, a "SIGSEGV: segmentation fault - invalid memory reference" is always returned.

I found that there is a problem with the "program call" at the beginning of the "Calculation Setup" using the coord file :

/path-to-xtb/bin/xtb coord --opt lax --orca -I opt.inp

When executing in a "CONF" folder this command-line, the same error is returned. Whereas, using,

/path-to-xtb/bin/xtb coord --opt lax --prog orca -I opt.inp

The calculation just runs fine with a normal termination of xtb.

I don't know yet if I may have made a mistake somewhere or if the problem comes from a small omission in the XTB code.

Here the command I used to execute CENSO :

censo --input crest_conformers.xyz -solvent chcl3 -cactive off > censo.out

Here the specification of my system :

• Ubuntu 22.04.2 LTS 64 bits
• Intel(R) Core i9-9880H CPU @ 2.30 GHz x 16
• 32.0 Gio (RAM)

XTB version : 6.6.0
CREST version : 2.12
CENSO version : 1.2.0
ANMR version : 3.5.1

ORCA version : 5.0.4

Environment variables :
ulimit -s unlimited

My .censorc file, one of the input file of a conformer "opt.inp" and its output file "opt-part2.out" are given with the input file for ORCA "inp". The censo.out file is also joined in this issue.

censorc.txt

opt_inp.txt

opt-part2_out.txt

inp.txt

censo_out.txt

Hello,

I am using CENSO to screen metal complexes with different spin multiplicities. In many cases, the SCF convergence is painfully slow, potentially because of the default Orca setting of using the TRAH method quite early during the SCF procedure. Therefore, I would like to add some keywords in the CENSO-generated Orca input files to make the SCF convergence faster. However, I couldn't find any keyword in .censorc that would be useful for my needs. Is there any way I could modify Part-1 and Part-2 generated input files through CENSO?

In CENSO 1.2.0, default settings in the config file have:

func: r2scan-3c
(for geom opt)
funcS: pbe0
(for shielding calculations)
basisS: def2-TZVP

Calling crenso with e.g.

crenso -l1 -nmr chcl3 -T 8 > output.crenso

the calculation completes including shielding but the output indicates:

Writing .anmrrc!
ERROR: The reference absolute shielding constant for element h could not be found!
You have to edit the file .anmrrc by hand!
INFORMATION: The KeyError is: 'r2scan-3c'
ERROR: The reference absolute shielding constant for element c could not be found!
You have to edit the file .anmrrc by hand!
INFORMATION: The KeyError is: 'r2scan-3c'

and the reference shielding is set to zero.

Inspection of censo_nmr_ref.json shows that indeed there are no ORCA values calculated with r2scan-3c for geometry optimisation for this combination of functional and basis set for the shielding calculation listed, only turbomole.

One can work around this easily either by using a different routine for the optimisation which has appropriate shieldings in the json file (b97-3c, pbeh-3c , or tpss ) or by adding the shielding constants for TMS calculated with r2scan-3c/pbe0/def2-TZVP to the json file.
Manually geometry optimising TMS using r2scan-3c and calculating the shieldings at pbe0/def2-TZVP in ORCA, I get ~189.03 and 31.59 ppm for carbon and proton in chcl3

Hey all,
Very impressed with CENSO! One thing however, I would like to calculate 1H spectra and (uncoupled) 13C spectra seperately. Now I have my C13-coupled 1H spectra (which is quite exotic!). In orca I would just do this by excluding carbon from the coupling calculation. What is your recommendation? Is there a setting for ANMR to exclude the carbon couplings? Or should I dig around my .json files to set the coupling to 0?

Hello,

Thanks for your work on this great tool!

I'm attempting to use it in a way that is maybe slightly abusive, so feel free to tell me to stop instead of helping :) Anyway, I am trying to refine a CREST ensemble of a rather large and floppy molecule that results in ~20K conformers - too many to process through CENSO within a feasible use of my available computational resources. So I've created a "sub-ensemble" where I include Ne lowest-energy conformers from CREST, and then add at random Nr conformers more from the remaining CREST conformers. After running CENSO on this new "sub-ensemble" I wanted to add Nr2 conformers again, an repeat until the lowest-energy conformer stays the same (and no new conformers with large boltzmann weights show up). I am keeping track of the CONF# to make sure I don't mix them up during this process.

Run1 thus contains N + Nr = 2000 conformers
Run2 contains N + Nr + Nr2 = 2500 conformers

This means that my ensemble.xyz increases in size from run1 to run2, and so on, appending the new conformers at the end.

I can get CENSO to acknowledge the new conformers in ensemble.xyz in run2 by explicitly adding --restart -nc 2500

I can get CENSO through parts1-2 and also through the single-point energies in part3.

The program crashes after calculating all the SPs in part3 with the message:

high level single-point calculation was successful for  CONF264/part3: -2392.68740045
ERROR in part3!

The error-message is <censo_qm.orca_job.OrcaJob object at 0x7f32a7f56fd0> is not in list

**************************************Traceback for debugging:**************************************
****************************************************************************************************
Going to exit!

That sounds a bit like my hack doesn't correctly update the number of conformers everywhere. The run2 json file does correctly state nconf = 2500 and maxconf = 2500.

Is there some last hack I can do to get the Gibbs Free Energies and Boltzmann weights of part3, or is there some central issue with my idea I haven't considered?

I'm using v. 1.2.0

Thanks for your time, and apologies for the wall of text.

/Asmus

hi
I am still using this version for a bit so did not try the new one.
But I noticed whatever I tried to call like b3lyp or pbe0, it adds the d4 automatically at the start of the censo program.

Thanks for this great program

Hi
Why not have an EPR mode too..?

Hi
Is there a way of re-doing the thermostatistical calculations and Boltzmann averaging for a different range of temperatures on a completed CENSO run?

Thanks

I am currently running calculations using CENSO 1.2.0. However some calculations are crashing in part 2 due to following error

COSMO: inconsitent segment number in iso_amat_derivative
rdgrad ended abnormally

This, i understand might stem from TURBOMOLE and DCOSMORS used for geometry optimization in part 2. Is there a possibility not to use an implicit solvation only during optimization in part 2?

Hi

is there a way to constrain an ensemble for censo like in crest?
thank you

Hi all,

I'm following the TMS part of the 2-methyl-1-pentene tutorial for calculation of an NMR spectrum (link). I've encountered a seg fault during the optimization with r2scan-3c:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
xtb 000000000046D41A Unknown Unknown Unknown
xtb 00000000037F12A0 Unknown Unknown Unknown
xtb 0000000000D05C22 xtb_extern_orca_m 198 orca.f90
xtb 00000000006B39A3 xtb_main_setup_mp 160 setup.f90
xtb 0000000000439607 xtb_prog_main_mp_ 526 main.F90
xtb 0000000000450642 MAIN__ 57 primary.f90
xtb 00000000004067F2 Unknown Unknown Unknown
xtb 00000000037F2740 Unknown Unknown Unknown
xtb 00000000004066D7 Unknown Unknown Unknown

i noticed in the opt-part2.out xtb is called via:

program call : /home/camattelaer/Programs/xtb-6.6.0/bin/xtb coord --opt lax --orca -I opt.inp

if i remove the --orca call and run manually (xtb coord --opt lax -I opt.inp) everything runs smoothly. Is there perhaps a bug with the --orca option? An external call to orca is already defined in the generated opt.inp so the --orca might be redundant?

Thanks for any advice on this issue and how to prevent or work around it!

Kind regards

Charles-Alexandre

I may have encountered an issue with the ANMR module of CENSO - specifically, the scaling of coupling constants - and was hoping you might confirm or otherwise point out my error.

As part of some test calculations with CENSO etc. I have been trying to calculate the 1H NMR spectra of some simple biomolecules (by, e.g., PBE0/def2-TZVPD/SMD/GIAO, but also other methods). Attached are two output files for adenosine: one in which I altered arbitrarily the chemical shift scaling (-ascal, -bscal) and coupling scaling (-cscal) when running ANMR, and another in which I did not specify any scaling at all (the default chemical shift scaling appears to be non-unity, presumably determined for the default basis set used for coupling constant calculations in anmr).

The options appear to have been read, judging by the printouts at the start of the files, but the ends of the respective files (the conformer-averaged shifts and couplings) suggest that only the chemical shift scaling was successfully used in the calculation.

Perhaps, unless I have made some trivial error, the scaling only works with the pcJ-n basis sets?

Thanks for your time.

anmr_1H_unscaled.txt
anmr_scaled.txt

Hi,
any chance to adapt the censo/w orca protocol or similar to refine TS-ensembles? Maybe the answer is quite obvious so sorry in advance for my naivety...
Marcos D. García

Hello,
we were using censo for a while, but only in the last period, we had some throttling problems during all the calculation parts.

To launch the optimisation, we use the command: censo -inp ensemble.xyz -P 4 -O 11
in the node, we do observe 44 threads running but only 11 CPUs are used. Therefore, the optimisation is slow due to the ping-pong-like effect of the CPU used.

Have you ever encountered this problem before? Can you help us resolve it?

Processors:

• Intel(R) Xeon(R) CPU E5-2696 v4 @ 2.20GHz, 2 sockets, 22 core each, no hyperthreading
• Intel(R) Xeon(R) Gold 5218 CPU @ 2.30GHz, 4 sockets, 16 core each, no hyperthreading

OS info:
CentOS Stream version 8

Censo version: 1.2.0
Orca version: 5.0.3

Environment variables:
export OMP_NUM_THREADS=44
export MKL_NUM_THREADS=44
ulimit -s unlimited
export OMP_STACKSIZE=1G

Hi,

first of all thank you for the great software, which brings quantum chemical calculations to the people.

I've been playing around with different configuration options to better understand the workings of the program, the structure of the generated files and so on. To save some time I decided to use the water molecule.

I'm using all the latest versions of xtb, CENSO and CRENSO, and ORCA v4.2.1 as the QM engine.

So, with the crest_combi.xyz ensemble generated by CRENSO as an input file for a CENSO run:

censo -inp crest_combi.xyz -P 1 -O 1 > output

an error message "removing CONF1 because optimization crashed" appears in the output file, despite the fact that the geometry was successfully optimized according to CONF1/part2-functional/opt-part2.out.

The error emerges on lines 679-684 of orca_job.py:

if not error_logical:
    try:
        self.job["energy"] = self.job["ecyc"][-1]
        self.job["success"] = True
    except Exception:
        error_logical = True

It appears that self.job["ecyc"] is empty and therefore an exception list index out of range is raised. self.job["ecyc"] is populated earlier by looking for a av. E: line in opt-part2.out, but this line is missing from the output.

My impression was that this happens because the ensemble file contained only one conformer (quite expectedly). So I went to reproduce it with NH3, and it happens for this molecule too. If I understand it correctly, xtb doesn't produce the av. E: ... line for some reason, although conceptually it should. If av. E. stands for averaged energy, then it should be just the energy of this conformer.

Output from opt-part2.out for H2O and NH3:

 * successful orca run, taking over control again...
========================================================================
 * total energy  :   -76.4332744 Eh     change       -0.6085779E-05 Eh
   gradient norm :     0.0007015 Eh/a0  converged?    E=T G=T D=F
   step length   :     0.0192780 a0

   *** GEOMETRY OPTIMIZATION CONVERGED AFTER 2 CYCLES ***

Output from opt-part2.out for a more complex molecule, which does not cause this error:

 * successful orca run, taking over control again...
========================================================================
av. E:  -1790.8093431 ->  -1790.8093431
av. G:      0.0047743 ->      0.0047743
 * total energy  : -1790.8093431 Eh     change       -0.5488868E-05 Eh
   gradient norm :     0.0018665 Eh/a0  converged?    E=T G=T D=F
   step length   :     0.0481497 a0

   *** GEOMETRY OPTIMIZATION CONVERGED AFTER 1 CYCLES ***

Attached in the ZIP archive are .censorc and crest_combi.xyz.

Thank you!

It is currently not possible to simulate "pure-shift" NMR Spectra if couplings have been calculated for an element.

After a censo job with all NMR options ticked "yes" (Couplings = on, Shieldings = on, 1H, 13C, 19F, 29Si, 31P all on), if a pureshift 13C NMR Spectrum is desired (only chemical shifts, not couplings), I could not find a way to reliably generate one yet.

I have attempted:

Setting J = off in .anmrrc, results in the shifts being averaged but no x/y spectrum file (anmr.dat) is generated

setting -cscal to 0, results in the same spectrum as if cscal is untouched, it seems that this scaling factor is not working in general

setting -mss to 0 (in an attempt to trick anmr into just not doing any coupling), results in anmr error "stupid input"

Calling the -onlyshifts option, also does not generate an anmr.dat file.

Am I doing something incorrectly?

HI.
I know this is an odd request, but would it be possible to add the gnf1 and 2 for censo.
I have trouble with the deprotonated crest for some tricky cmpounds, and the only possibility I found was using ORCA to do those deprotonate_0.xyz
would be quite handy if I could simulate a deprotonate with censo..on part 2

Thank you guys

Hi, I have the newest version 1.2 but it does not start at the last optimization cycle like that version is supposed to do.

Is it properly working??

CYCLE 1*

Starting 73 optimizations.
Running optimization in CONF1/r2scan-3c

a restart from a run which is at cycle 2 already

CYCLE 2*****

Starting 73 optimizations.
Running optimization in CONF1/r2scan-3c

cheers

Hello,
Regarding the instructions provided here https://github.com/grimme-lab/mol-entropy :
-Can you please provide an example input for the frequency calculation that you used for turbomole to obtain vibspectrum ?
-I would also appreciate if you provide an example for censo input to optimize the structure using DFT.

Hello!

I am getting the following error when trying to use CENSO for a conformer ensemble. Although the ORCA Version is set to 5.0.1 in my .censorc config file, it appears on the output as 5.01. I briefly looked into the source code and it appears to have a version check for ORCA, where a function split the version number at the dots. Could the problem be related to this version check? Also, other electronic methods such as r2scan-3c doesn't work on my CENSO setup, even though they are available on the ORCA currently installed in my computer.

Thanks in advance for your support!

Additional Info

CENSO Version: 1.1.2
.censorc Version: 1.1.2
ORCA Version: 5.0.1
output excerpt:

------------------------------------------------------------
               PATHS of external QM programs                
------------------------------------------------------------

The following program paths are used:
    ORCA:         /home/attilio/opt/oorca/
    ORCA Version: 5.01
    xTB:          /home/attilio/opt/xtb-6.4.1/bin/xtb


****************************************************************************************************
ERROR:       The functional (func0) b97-d3(0) is not implemented with the orca program package.

****************************************************************************************************

ERROR:       CENSO can not continue due to input errors!

Going to exit!

Hi
I am using the old 1.1.2 version so maybe the last 1.2.0 version was made for this problem.
calling B3LYP and cc-pVDZ for TTMS on the NMR module mode made it crash for matrice problem
the solution provided but the ORCA forum was to remove shark

%shark PartialGCFlag 0 end

I am guessing we can use the new editable censo_ORCA_editable.dat I could implement this line?
THANKS

I've generated an xyz file with CREST using constraints on two bonds and an angle. Is there a method to refine the conformers?

This is the constraints file used for crest calculation

$constrain
atoms: 63, 126, 129
force constant=0.5
reference=TS.xyz
$metadyn
atoms:1-62, 64-125, 127-128, 130
$end

Hello,

I would like to start using CENSO to calculate the NMR spectra for some molecules.

I have to confess that I am a little confused about with software will I need.

From the documentation, I understand that I will need:

• CREST (available from prof. Grimme Lab., free of charge)
• CENSO (available from prof. Grimme Lab., free of charge)
• ANMR (available from prof. Grimme Lab., free of charge)
• TURBOMOLE (commercial software that can be replaced with ORCA, free of charge)
• CEFINE (available from prof. Grimme Lab., free of charge, as an independent program but also include withing CENSO)
• COSMOTHERM (commercial software, didn't fine a replacement)

Is this right?

How to replace the COSMOTHERM software?

Thanks in advance.

Hey,

First of all the CREST + CENSO interface has worked very well.

I seem to have a problem though with my most recent calculation which I also can not seem to restart.

The error message is local variable 'energy' referenced before assignment

The Output file looks like this:

         ______________________________________________________________
        |                                                              |
        |                                                              |
        |                   CENSO - Commandline ENSO                   |
        |                           v 1.2.0                            |
        |    energetic sorting of CREST Conformer Rotamer Ensembles    |
        |                    University of Bonn, MCTC                  |
        |                           Feb 2021                           |
        |                 based on ENSO version 2.0.1                  |
        |                     F. Bohle and S. Grimme                   |
        |                                                              |
        |______________________________________________________________|

        Please cite: 
        S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn 
        J. Phys. Chem. A 2021, 125, 19, 4039-4054.
        DOI: https://doi.org/10.1021/acs.jpca.1c00971
        
        This program is distributed in the hope that it will be useful,
        but WITHOUT ANY WARRANTY; without even the implied warranty of
        MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.


----------------------------------------------------------------------------------------------------
                                             PARAMETERS                                             
----------------------------------------------------------------------------------------------------

program call: censo --restart
The configuration file .censorc is read from /loctmp/dam63759/orca_work/Fran_Prod_CREST_CENSO_ANMR/censo_tmp/.censorc.
Reading conformer rotamer ensemble from: crest_conformers.xyz.
Reading file: censo_solvents.json

Reading file: censo_orca_editable.dat


--------------------------------------------------
               CRE SORTING SETTINGS               
--------------------------------------------------

number of atoms in system:                                     89
number of considered conformers:                               66
number of all conformers from input:                           66
charge:                                                        0
unpaired:                                                      0
solvent:                                                       benzene
temperature:                                                   298.15
evaluate at different temperatures:                            on
temperature range:                                             273.15, 278.15, 283.15, 288.15, ...
calculate mRRHO contribution:                                  on
consider symmetry for mRRHO contribution:                      on
cautious checking for error and failed calculations:           on
checking the DFT-ensemble using CREST:                         off
maxthreads:                                                    2
omp:                                                           4
automatically balance maxthreads and omp:                      off

--------------------------------------------------
                 NMR MODE SETTINGS                
--------------------------------------------------
part4:                                                         on
calculate couplings (J):                                       on
program for coupling calculations:                             orca
solvation model for coupling calculations:                     smd
functional for coupling calculation:                           tpss-d4
basis set for coupling calculation:                            pcsseg-3

calculate shieldings (S):                                      on
program for shielding calculations:                            orca
solvation model for shielding calculations:                    smd
functional for shielding calculation:                          tpss-d4
basis set for shielding calculation:                           pcsseg-3

Calculating phosphorus spectrum:                               on
reference for 31P:                                             TMP
resonance frequency:                                           162.0
END of parameters


------------------------------------------------------------
               PATHS of external QM programs                
------------------------------------------------------------

The following program paths are used:
    ORCA:         /loctmp/dam63759/orca
    ORCA Version: 5.03
    xTB:          /loctmp/dam63759/xtb-6.5.1/bin/xtb


****************************************************************************************************
WARNING:     The basis set basisJ: pcsseg-3 could not be checked, but is used anyway!
WARNING:     The basis set basisS: pcsseg-3 could not be checked, but is used anyway!
****************************************************************************************************

----------------------------------------------------------------------------------------------------
                            Processing data from previous run (enso.json)                           
----------------------------------------------------------------------------------------------------

INFORMATION: No restart information exists and is created during this run!


----------------------------------------------------------------------------------------------------
                                          NMR MODE - PART4                                          
----------------------------------------------------------------------------------------------------

calculate coupling constants:                                  on
prog4J - program for coupling constant calculation:            orca
funcJ  - functional for coupling constant calculation:         tpss-d4
basisJ - basis for coupling constant calculation:              pcsseg-3
sm4J - solvent model for the coupling calculation:             smd

calculate shielding constants σ:                               on
prog4S - program for shielding constant calculation:           orca
funcS - functional for shielding constant calculation:         tpss-d4
basisS - basis for shielding constant calculation:             pcsseg-3
sm4S - solvent model for the shielding calculation:            smd

Calculating phosphorus spectrum:                               on
reference for 31P:                                             TMP
spectrometer frequency:                                        162.0

UNEXPECTED BEHAVIOUR
ERROR in part4!

The error-message is local variable 'energy' referenced before assignment

**************************************Traceback for debugging:**************************************
****************************************************************************************************
Going to exit!

Hi
I wanted to constraint TS coordinate with CENSO that I found in CREST search (using the .xcontrol option), so I implemented in the censo-orca-editable file, this lines
%geom Constraints
{ B 0 5 C }
end
end

however it does not constraint...at all
I used the numbering of atoms following ORCA that start at 0 to the contrary of xtb that start at 1

the same command work with ORCA of course and I can see that constraint command in the CENSO files at the part2 level..

Any ideas??
thank you so much

Checking the CENSO code base on LGTM flagged a recurring pattern of default argument mutation (see https://lgtm.com/projects/g/grimme-lab/CENSO/?mode=list&severity=error). With 44 instances flagged this could become a potentially hard to debug error at some point. It doesn't seem to case any issues yet, but it is probably worth looking out for.

Seems like there is an issue with how encodings are handled in censo. This pops up with Python 3.10 on Windows:

(%PREFIX%) %SRC_DIR%>censo --help 
Traceback (most recent call last):
  File "C:\bld\censo_1644657234067\_test_env\Scripts\censo-script.py", line 9, in <module>
    sys.exit(main())
  File "C:\bld\censo_1644657234067\_test_env\lib\site-packages\censo_qm\censo.py", line 36, in main
    args = cml(DESCR, internal_settings(), argv)
  File "C:\bld\censo_1644657234067\_test_env\lib\site-packages\censo_qm\inputhandling.py", line 1018, in cml
    args = parser.parse_args(argv)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 1825, in parse_args
    args, argv = self.parse_known_args(args, namespace)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 1858, in parse_known_args
    namespace, args = self._parse_known_args(args, namespace)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 2067, in _parse_known_args
    start_index = consume_optional(start_index)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 2007, in consume_optional
    take_action(action, args, option_string)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 1935, in take_action
    action(self, namespace, argument_values, option_string)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 1098, in __call__
    parser.print_help()
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 2555, in print_help
    self._print_message(self.format_help(), file)
  File "C:\bld\censo_1644657234067\_test_env\lib\argparse.py", line 2561, in _print_message
    file.write(message)
  File "C:\bld\censo_1644657234067\_test_env\lib\encodings\cp1252.py", line 19, in encode
    return codecs.charmap_encode(input,self.errors,encoding_table)[0]
UnicodeEncodeError: 'charmap' codec can't encode character '\u0394' in position 6245: character maps to <undefined>

See https://www.python.org/dev/peps/pep-0597/

Hello,
In my calculations i am using a charged molecules and write charge in censorc file as 1 and spin 0. However, in part 2 ancopt output the charge and spin of molecules are wrong (See below).
Could you help me resolving this issue.

Censorc

$CRE SORTING SETTINGS:
$GENERAL SETTINGS:
nconf: all # ['all', 'number e.g. 10 up to all conformers']
charge: +1 # ['number e.g. 0']
unpaired: 0 # ['number e.g. 0']
solvent: h2o # ['gas', 'acetone', 'acetonitrile', 'aniline', 'benzaldehyde', 'benzene', 'ccl4', '...']
prog_rrho: xtb # ['xtb']
temperature: 298.15 # ['temperature in K e.g. 298.15']
trange: [273.15, 378.15, 5] # ['temperature range [start, end, step]']
multitemp: on # ['on', 'off']
evaluate_rrho: on # ['on', 'off']

ancopt part
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------

      program call               : /mechthild/software/apps/xtb-6.4.0/bin/xtb coord --opt normal --tm -I opt.inp
      hostname                   : node026
      coordinate file            : coord
      number of atoms            :                    24
      number of electrons        :                    49
      charge                     :                     0
      spin                       :                   0.5
      first test random number   :      0.66531624437863

Hi
I would like to use the orca optimization for CeNSo noticing some big dfifference in anionic species.
But using the ANCOPT off, return in
ERROR: optimization in CONF1/r2scan-3c not converged..

cannot find a explaination somewhere

Thank for your help

Hello,
First of all, thank you for developing efficient and useful methods for the community.
I was trying several runs with CENSO with some geometry contains transition metal.
After generating conformer ensemble with CREST in GFNFF level, I ran CENSO subsequently.
However, presumably due to the existence of transition metal ( in this case Ni2+ with triplet spin state), part0 single point run encountered SCF convergence issue.
I'm using orca in conjunction with CENSO and b97-3c (with automatic basis set) is used for part0.
My question is, how can I manually adjust SCF convergence tags for ORCA?
Please find attached my input (censo.inp, crest_conformers.xyz ) and output file (stdout.log).
Any general comments and advices are welcomed!
Many thanks in advance :)

CENSO_question.zip

Hi,

I'm trying to run CENSO but it fails in part2. I'm using CENSO v1.1.2, ORCA v5.0.0 and xtb v6.4.1

The problem is when the xtb call orca.

       ------------------------------------------------- 
      |                   D R I V E R                   |
      |     running other programs in this program      |
       ------------------------------------------------- 

########################################################################
[ERROR] Program stopped due to fatal error
-2- Setup for calculation failed
-1- extern_orca_checkOrca: Could not locate orca executable
########################################################################
abnormal termination of xtb

But on the other hand, the ORCA single points run well. So what would be the difference in declaring the path when calling ORCA or through xtb

Here files.zip, there are a few of files that I think that could be of interest. (censorc, censo.out, opt2-part2.out, inp, opt.inp, sp.out, these last three files are those of step 2)

Thanks

Hello

Is there a reason why Censo crashes the calculation during any part? It crashed on part0, 1, 2 and 3.
I've changed only the functional, using one of the selected ones present in censo -tutorial.

In the output file it didn't say anything, but from the top there aren't orca processes running.

----------------------------------------------------------------------------------------------------
                                      CRE OPTIMIZATION - PART2                                      
----------------------------------------------------------------------------------------------------

program:                                                       orca
functional for part2:                                          wb97x-d4
basis set for part2:                                           3-21g
using the xTB-optimizer for optimization:                      on
using the new ensemble optimizer:                              on
optimize all conformers below this G_thr(opt,2) threshold:     2.5
Spearman threshold:                                            0.918
number of optimization iterations:                             8
optimization level in part2:                                   lax
solvent:                                                       hexane
solvent model applied in the optimization:                     smd
solvent model for Gsolv contribution:                          cpcm
temperature:                                                   298.15
evalulate at different temperatures:                           on
temperature range:                                             273.15, 278.15, 283.15, 288.15, ...
Boltzmann sum threshold G_thr(2) for sorting in part2:         99.0
calculate mRRHO contribution:                                  on
program for mRRHO contribution:                                xtb
GFN version for mRRHO and/or GBSA_Gsolv:                       gfn2
Apply constraint to input geometry during mRRHO calculation:   on

Optimizing geometries at DFT level with implicit solvation!
The optimization is calculated for:
 CONF1,  CONF2,  CONF3,  CONF4,  CONF5,  CONF6,  CONF7,  CONF8,  CONF9, CONF10, CONF11
CONF12, CONF13, CONF14, CONF15, CONF16, CONF17, CONF18, CONF19, CONF20, CONF21, CONF22
CONF23, CONF24, CONF25, CONF26, CONF27, CONF28, CONF29, CONF30, CONF31, CONF32, CONF33
CONF34, CONF35, CONF36, CONF37

Constructed folders!

Preparing 37 calculations.
Tasks completed!

************************Starting optimizations************************

Starting threshold is set to 2.5 + 60.0 % = 4.0 kcal/mol

Lower limit is set to G_thr(opt,2) = 2.5 kcal/mol

*******************************CYCLE 1********************************

Starting 37 optimizations.
Running optimization in CONF1/wb97x-d4    
Running optimization in CONF2/wb97x-d4    
Running optimization in CONF3/wb97x-d4    
Running optimization in CONF4/wb97x-d4    
Running optimization in CONF5/wb97x-d4    
Running optimization in CONF6/wb97x-d4    
Running optimization in CONF7/wb97x-d4    
Running optimization in CONF8/wb97x-d4    
Running optimization in CONF9/wb97x-d4    
Running optimization in CONF10/wb97x-d4   
Running optimization in CONF11/wb97x-d4   
Running optimization in CONF12/wb97x-d4   
Running optimization in CONF13/wb97x-d4   
Running optimization in CONF14/wb97x-d4   
Running optimization in CONF15/wb97x-d4   
Running optimization in CONF16/wb97x-d4   
Running optimization in CONF17/wb97x-d4   
Running optimization in CONF18/wb97x-d4   
Running optimization in CONF19/wb97x-d4   
Running optimization in CONF20/wb97x-d4   
Running optimization in CONF21/wb97x-d4   
Running optimization in CONF22/wb97x-d4

This is the last file I have of a calculation that has crashed.

In addition to that, I have to say that on the same server there are two censo calculations running, but it crashes even when only one is running.
How can I fix this problem (without using censo --restart which surely solve partially the problem)?