the-hktran Goto Github PK

6.862project

Fitting torsional PES using ML.

combdiff

Quick script to compute combination differences.

dmet

Implementation of DMET which is capable of embedding in higher SCF solutions, Bootstrap Embedding, and Real Time extensions..

fcidump_ao

Takes an FCIDUMP in an MO basis and transforms into an orthogonalized AO basis.

geometry_analysis

A sample package for the MolSSI summer school

hf_and_mp2

molssi_summer_school_day_2

mphil-miniproject-1-fci

Program used to calculate the FCI energies of molecular systems given the one and two electron integrals.

mphil-miniproject-2-scfmetadynamics

Calculates multiple RHF SCF solutions using a metadynamics inspired approach. One and two electron integrals need to be calculated externally.

no3fourfold

FourFold model for NO3 spectral Analysis

no3localizedmodel

normalfitgeneratorsocjt2

Varies calculated levels based on Normal Distribution and fits them using SOCJT2.

numerov

Numerov's Method as used in Chemistry 6510/6540

periodic-table

A periodic table site

pyscf

Python module for quantum chemistry

qm_2019_sss_5

socjt_2

Used for calculating vibronic eigenvalues and eigenvectors in a Jahn-Teller active electronic state. Can be used with and without spin-orbit coupling.

surfacehopping

the-hktran.github.io

Personal Webpage

traniest

Tran Integrated Electronic Structure Tools - General codes developed for my projects.

ueg

vhci

vstr

Python-based implementations of various vibrational structure methods.