2 papers
physics.chem-ph2024
Accelerating Fock build via hybrid analytical-numerical integration
Yong Zhang, Rongding Lei, Bingbing Suo +1
A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those porti…
physics.comp-ph2023
GUGA-based MRCI approach with Core-Valence Separation Approximation (CVS) for the calculation of the Core-Excited States of molecules
Qi Song, Baoyuan Liu, Junfeng Wu +4
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or va…