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tiborgy's Projects

approach-generator icon approach-generator

Tool for sampling the configuration space of two approaching molecules via random Cartesian displacements and uniform random rotation quaternions

aquarius icon 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 icon avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

cct3 icon 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.

msa-2.0 icon msa-2.0

Fitting potential energy surface using monomial symmetrization approach

nlopt icon nlopt

library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization

openblas icon openblas

OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

psi4 icon psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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