the-hktran

DMET

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

vstr

Python-based implementations of various vibrational structure methods.

MPhil-MiniProject-2-SCFMetadynamics

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

6.862Project

Fitting torsional PES using ML.

CombDiff

Quick script to compute combination differences.

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

MPhil-MiniProject-1-FCI

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

NO3FourFold

FourFold model for NO3 spectral Analysis

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.

VHCI

HF_and_MP2

molssi_summer_school_day_2

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

SurfaceHopping

the-hktran.github.io

Personal Webpage

TranIEST

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

UEG