An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
Polack, Ã., Mikhalev, A., Dusson, G., Stamm, B., Lipparini, F.Journal:
Molecular Physics
DOI:
10.1080/00268976.2020.1779834
Date:
June, 2020
File:
PDF, 2.22 MB
2020