Investigation of H2, He and atoms and the corresponding diatomic homonuclear molecules of the first row of the periodic table using Gaussian-type Geminal basis sets by means of the CASPT2 method
Investigation of H2, He and atoms and the corresponding diatomic homonuclear molecules of the first row of the periodic table using Gaussian-type Geminal basis sets by means of the CASPT2 method
Robert Polly(ORCID: )
Disciplines
Chemistry (100%)
Keywords
ACCURATE QUANTUMCHEMICAL CALCULATIONS,
LARGE CHEMICAL SYSTEMS,
GAUSSIAN-TYPE GEMINALS,
CASPT2,
ELECTRON CORRELATION,
BASIS SETS