Chrinide's repositories
AfakeG
Convert Amesp output file to Gaussian-like format.
ChimeraX
Source code for molecular graphics program UCSF ChimeraX
NanoGW
Repository for NanoGW
CC_DFT_refdata
Benchmark data for density-functional theory method development.
NWChemEx
A top-level, user-focused, conglomerate repo for the NWChemEx project.
quantwo
second quantization program
OpenOrbitalOptimizer
Open Orbital Optimizer
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
Quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
SCF-RDMFT
Computation of the ground state energy using an SCF procedure in RDMFT. C++ library for Python
elastool
A toolkit for automatic calculation and analysis of elastic constants
gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
SCF-RDMFT_Hess_investigation
SCF-RDMFT algorithm. Used to test various hessian approximations.
tdep
The Temperature Dependent Effective Potentials (TDEP) code
theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
APOST3D
A Fortran-based code developed at the Universitat de Girona (UdG) by P. Salvador and collaborators.
pyscfad
PySCF with auto-differentiation
bagel
Brilliantly Advanced General Electronic-structure Library
Xcalc
Exciton calculation in Fortran90
ebcc
Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
lollms-webui
Lord of Large Language Models Web User Interface
ocp
Open Catalyst Project's library of machine learning methods for catalysis
numsa
Solvent accessible surface area calculation
nwchem-wiki
NWChem Documentation