naa a22 4500 510734839 CHVBK 20180411083006.0 cr unu---uuuuu 180411e20130901xx s 000 0 eng 10.1007/s12039-013-0484-9 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0484-9 A comparative study of independent particle model based approaches for thermal averages [Elektronische Daten] [SUBRATA BANIK, TAPTA ROY, M PRASAD] A comparative study is done on thermal average calculation by using the state specific vibrational self-consistent field method (ss-VSCF), the virtual vibrational self-consistent field (v-VSCF) method and the thermal self-consistent field (t-SCF) method. The different thermodynamic properties and expectation values are calculated using these three methods and the results are compared with full configuration interaction method (FVCI). We find that among these three independent particle model based methods, the ss-VSCF method provides most accurate results in the thermal averages followed by t-SCF and the v-VSCF is the least accurate. However, the ss-VSCF is found to be computationally very expensive for the large molecules. The t-SCF gives better accuracy compared to the v-VSCF counterpart especially at higher temperatures. Graphical Abstract A comparative study is done on thermal average calculation by using the state specific vibrational self-consistent field method (ss-VSCF), the virtual vibrational self-consistent field (v-VSCF) method and the thermal self consistent field (t-SCF) method. Based on the numerical studies, we find that the ss-VSCF method provides the most accurate results followed by t-SCF and v-VSCF method. Indian Academy of Sciences, 2013 Self-consistent field theory nationallicence partition function nationallicence density matrix nationallicence BANIK SUBRATA School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut ROY TAPTA School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut PRASAD M. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1267-1275 0974-3626 125:5<1267 2013 125 12039 https://doi.org/10.1007/s12039-013-0484-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0484-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- BANIK SUBRATA School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 700 1- ROY TAPTA School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 700 1- PRASAD M. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1267-1275 0974-3626 125:5<1267 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer