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quantum-chemistry x

6 search results found

QUICK: A GPU-enabled ab intio quantum chemistry software package

TREX I/O library

Soaplite ⭐ 31

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

Wave-function analysis tool library

A simple X11 molecular viewer

Scf_szabo ⭐ 5

This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into

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