GPU accelerated quantum chemistry software package
GPU accelerated quantum chemistry software package
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Language: C++/CUDA
I'm the main developer for the following modules:
Effective core potential / pseudopotential integral GPU kernels
GPU-accelerated tensor hyper-contraction library
Many-body perturbation theory (MP2, CASPT2, MSPT2)
Spin-orbit coupling
Car-Parrinello molecular dynamics
Geometry optimization code for molecular structures using TRIC coordinate system
Geometry optimization code for molecular structures using TRIC coordinate system
Language: C++/Python
I'm the main developer of the C++ version, which currently supports the following functions:
Unconstrained geometry optimization
Constrained geometry optimization
Minimal energy conical intersection (MECI) search
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