Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine

Erstveröffentlichung

2009

Authors

Respondek, Inga

Benoit, David M.

Wissenschaftlicher Artikel

Published in

The Journal of Chemical Physics ; 131 (2009), 5. - Art.-Nr. 054109. - ISSN 0021-9606. - eISSN 1089-7690

Link to publication

https://dx.doi.org/10.1063/1.3193708

Faculties

Fakultät für Naturwissenschaften

Institutions

Nachwuchsgruppe Theorie–SFB 569

DFG Project THU

SFB 569 Teilprojekt N01 / Theoretische Untersuchungen zum Schwingungsverhalten großer Molekularsysteme in ihrem kondensierten Zustand / DFG / 5484409

Subject headings

[Free subject headings]: organic compounds | perturbation theory | PM3 calculations | potential energy surfaces | SCF calculations | vibrational states | SPACE GAUSSIAN PSEUDOPOTENTIALS | COMPACT EFFECTIVE POTENTIALS | PLESSET PERTURBATION-THEORY | BOUND-STATE EIGENVALUES | GRID HAMILTONIAN METHOD | EXPONENT BASIS-SETS | SEMIEMPIRICAL METHODS | WAVE-FUNCTIONS | ENERGIES | DENSITY
[DDC subject group]: DDC 530 / Physics | DDC 540 / Chemistry & allied sciences

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