For desired every capability add a bullet point, with sub-bullet points with references and where to steal code

• Python Bindings

  • All modules easily portable as standalone, for easy python bindings

• One-executable

  • For normal use and non-experts, use one executable with a input file

• Improved parametrization for biomolecules and drugs

• Step one is reparametrization of available SQM methods using existing dataset of MP2 heat-of-formation for GDB7, GDB8 or GDB9 datasets. We aim to re-parametrize the following methods:
  • MNDO - the baseline method
  • MNDO/d - MNDO with d-orbitals
  • MNDOC - MNDO with BWEN perturbation theory correlation term
  • AM1 - MNDO with additional core-repulsion terms
  • PM6 - Same as AM1, but pairwise core-repulsion terms http://openmopac.net/Manual/external.html
  • OMx - Orthogonalization corrected method
  • Modified OMx - Disable orthogonalization correction and compare effect of gaussian/ECP integrals with MNDO multipole integrals.

• Analytical implementation of overlap integrals
  • https://github.com/matthiaslein/WellFARe-STO/blob/master/wellfareSTO.py
• Analytical implementation of MNDO two-electron integrals
  • MiniAMBER code
• Fock-matrix assembly for NDDO, CNDO, MNDO, AM1/PM3/PM6/PM7, etc
  • Should be easy to write (just to clarify, Andersx wrote that. Famous last words)
  • RHF and UHF type wave functions
• Exact diagonalization (LAPACK) and pseudo-diagonalization
  • Exact diagonalizer from MKL or LibElemental, pseudo diagonalizer from AMBER?
• Stable SCF convergers (Quadratic, DIIS, etc)
  • ??
• Analytical first derivative (i.e. gradient)
  • ??
• (Analytical Hessian?)
  • ??

• Slater-Koster file parser
  • AMBER
• Integral rotations
  • AMBER
• Fock-matrix assembly
  • Should be easy to write
  • Spin-polarized/open-shell DFTB
• Mixers (Anderson/DIIS/Broyden)
  • ??
• Analytical first derivative (i.e. gradient)
  • ??
• (Analytical Hessian?)
  • ??

• Dispersion D3
  • Stefan Grimme
• H+
  • Jimmy's kode

• Find out which optimizer is used in Gaussian, Gamess, etc
  • ??
• TS optimizer:
  • GSM
  • Optimize to transition state (e.g. QST2/QST3)?
• Use Python optimizers (with fortran bindings) to test different optimizers

• PCM (which version?)
  • ??
• COSMO/COSMO-RS
  • ??

• Which scheme?
  • FMO?
  • Linear-scaling sparse matrix?

• Review of semiempirical approximations
  • https://www.overleaf.com/read/rdrcfqpckpbk
• Construction of dataset from CCSD(T)
  • Identify relevant molecules from ZINC database or GDB* database
  • Heats-of-formation dataset
  • Non-covalent interactions dataset
  • Reaction barriers
  • Rotational barriers