TiborGY's repositories
1D-scan
Generate 1D scans of molecules
approach-generator
Tool for sampling the configuration space of two approaching molecules via random Cartesian displacements and uniform random rotation quaternions
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.
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
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.
lapack
LAPACK development repository
MSA-2.0
Fitting potential energy surface using monomial symmetrization approach
nlopt
library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization
OpenBLAS
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
PES-Fitting-MSA
MSA--Bowman Group
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
psi4attic
Curiosities and wonders from Psi's past