TiborGY/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Computational chemistry researcher, with an interest in ab-initio methods and reactive molecular collisions. Postdoc at the University of Szeged.
Repositories
TiborGY/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
TiborGY/OrcaSlicer-bambulab
TiborGY/llvm-project
The LLVM Project is a collection of modular and reusable compiler and toolchain technologies.
TiborGY/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
TiborGY/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
TiborGY/GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
TiborGY/libxc-feedstock
A conda-smithy repository for libxc.
TiborGY/nlopt
library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization
TiborGY/lapack
LAPACK development repository
TiborGY/1D-scan
Generate 1D scans of molecules
TiborGY/approach-generator
Tool for sampling the configuration space of two approaching molecules via random Cartesian displacements and uniform random rotation quaternions
TiborGY/ManyHF
A pragmatic automated method of finding lower-energy Hartree–Fock solutions for potential energy surface development (and more)
TiborGY/OpenBLAS
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
TiborGY/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
TiborGY/aquarius
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
TiborGY/psi4attic
Curiosities and wonders from Psi's past
TiborGY/MSA-2.0
Fitting potential energy surface using monomial symmetrization approach
TiborGY/cct3
CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.
TiborGY/PES-Fitting-MSA
MSA--Bowman Group