Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

2008 ◽  
Vol 129 (24) ◽  
pp. 244108 ◽  
Author(s):  
Sudip Chattopadhyay ◽  
Rajat K. Chaudhuri ◽  
Uttam Sinha Mahapatra
Keyword(s):  
Virtual Orbital ◽  
Multireference Methods

Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)

2021 ◽  
Author(s):  
Eva Vos ◽  
Inés Corral ◽  
M. Merced Montero-Campillo ◽  
Otilia Mó ◽  
José Elguero ◽  
...  
Keyword(s):  
Lewis Acids ◽  
Lewis Bases ◽  
Bond Dissociation ◽  
Multireference Methods

Be4 clusters are very powerful Lewis acids leading to the total dissociation of all the bonds of the Lewis bases interacting with them. The product of the bond dissociation cascade possesses a hyper-coordinated center. Multireference methods are needed to correctly describe these complexes.

Optimized virtual orbital space for high‐level correlated calculations

1987 ◽  
Vol 86 (11) ◽  
pp. 6314-6324 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Rodney J. Bartlett
Keyword(s):  
Virtual Orbital ◽  
Orbital Space ◽  
High Level

A generalized hybrid scheme for multireference methods

2021 ◽  
Author(s):  
Alexander Waigum ◽  
Joshua Alexander Black ◽  
Andreas Köhn
Keyword(s):  
Hybrid Scheme ◽  
Multireference Methods

How big is the substituent dependence of the solar photolysis rate of Criegee intermediates?

2018 ◽  
Vol 20 (23) ◽  
pp. 16247-16255 ◽  
Author(s):  
Cangtao Yin ◽  
Kaito Takahashi
Keyword(s):  
Uv Spectra ◽  
Photolysis Rate ◽  
Criegee Intermediates ◽  
Solar Photolysis ◽  
Multireference Methods

Substituent dependence of the UV spectra of Criegee intermediates were calculated using multireference methods.

Optimized virtual orbital space for high‐level correlated calculations. II. Electric properties

1988 ◽  
Vol 88 (9) ◽  
pp. 5749-5758 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Rodney J. Bartlett ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Properties ◽  
Virtual Orbital ◽  
Orbital Space ◽  
High Level

Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods

2020 ◽  
Vol 124 (50) ◽  
pp. 10422-10433
Author(s):  
Eva Vos ◽  
Thais R. Scott ◽  
Jesús González-Vázquez ◽  
Inés Corral ◽  
Donald G. Truhlar ◽  
...  
Keyword(s):  
Multireference Methods

Ab initio study of the carbon (C3+) cation using multireference methods

1991 ◽  
Vol 95 (17) ◽  
pp. 6530-6534 ◽  
Author(s):  
Peter R. Taylor ◽  
J. M. L. Martin ◽  
J. P. Francois ◽  
R. Gijbels
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Multireference Methods
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