A from-scratch implementation of ab-initio quantum chemistry methods, including basis set integrals. It is implemented in C and C++. It depends on ProgrammingUtilities for Gaussian quadrature for the Coulombic integrals, and for integrals of Slater-type orbitals. It depends on LAPACKE, LAPACK, CBLAS, and BLAS for computing the SCF procedure, as does ProgrammingUtilities for computing polynomial roots for Gaussian quadrature.
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A from-scratch implementation of ab-initio quantum chemistry methods, including basis set integrals.
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cgbriggs99/AbInitio
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A from-scratch implementation of ab-initio quantum chemistry methods, including basis set integrals.
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