The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory

2020 ◽  
Vol 152 (1) ◽  
pp. 014109 ◽  
Author(s):  
Lucas Lang ◽  
Kantharuban Sivalingam ◽  
Frank Neese
Keyword(s):  
Perturbation Theory ◽  
Van Vleck

Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO + HCNO Reaction: Insight into Intermediates†

2010 ◽  
Vol 114 (33) ◽  
pp. 8831-8836 ◽  
Author(s):  
Yvonne E. Bongfen Mbote ◽  
Yuriy G. Khait ◽  
Cynthia Hardel ◽  
Mark R. Hoffmann
Keyword(s):  
Perturbation Theory ◽  
Van Vleck ◽  
Insight Into

Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

2008 ◽  
Vol 112 (12) ◽  
pp. 2677-2682 ◽  
Author(s):  
Ajitha Devarajan ◽  
Alexander V. Gaenko ◽  
Yuri G. Khait ◽  
Mark R. Hoffmann
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Van Vleck

Disentangling the IR spectra of 2,3,3,3-tetrafluoropropene using an ab initio description of vibrational polyads by means of canonical Van Vleck perturbation theory

2019 ◽  
Vol 239 ◽  
pp. 106656 ◽  
Author(s):  
Andrea Pietropolli Charmet ◽  
Luca Bizzocchi ◽  
Barbara Michela Giuliano ◽  
Paola Caselli ◽  
Norman C. Craig ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ir Spectra ◽  
Ab Initio ◽  
Van Vleck
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