First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory

1999 ◽  
Vol 110 (2) ◽  
pp. 711-723 ◽  
Author(s):  
Ove Christiansen
Keyword(s):  
Coupled Cluster ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
First Order ◽  
Coupled Cluster Methods ◽  
Cluster Methods

First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory

1992 ◽  
Vol 97 (10) ◽  
pp. 7573-7584 ◽  
Author(s):  
Keld Lars Bak ◽  
Poul Jo/rgensen ◽  
Hans Jo/rgen Aa. Jensen ◽  
Jeppe Olsen ◽  
Trygve Helgaker
Keyword(s):  
Matrix Elements ◽  
Response Theory ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
First Order ◽  
Consistent Field ◽  
Self Consistent ◽  
Field Response ◽  
Self Consistent Field

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Active-space coupled-cluster methods

2010 ◽  
Vol 108 (21-23) ◽  
pp. 2987-3015 ◽  
Author(s):  
Piotr Piecuch
Keyword(s):  
Coupled Cluster ◽  
Active Space ◽  
Coupled Cluster Methods ◽  
Cluster Methods
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