Method/basis set dependence of the traceless quadrupole moment calculation for N2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O

International Journal of Quantum Chemistry

Volumn 86, Issue 2, 2002, Pages 199-217

  Höfinger, Siegfried ^a   Wendland, Martin ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

Ab initio; B3P86; B3PW91; MP2; Traceless quadrupole moment

Indexed keywords

COMPUTATIONAL METHODS; EQUATIONS OF STATE; FREE ENERGY; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; OPTIMIZATION;

DIPOLE MOMENTS; TRACELESS QUADRUPOLE MOMENTS;

MOLECULAR DYNAMICS;

EID: 0037079987     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.1625     Document Type: Article

References (39)