A restricted active space (RAS) SCF study of the lifetime of theA 3? state of OH+

1991 ◽  
Vol 79 (2) ◽  
pp. 81-92 ◽  
Author(s):  
Manuela Merch�n ◽  
Per-�ke Malmqvist ◽  
Bj�rn O. Roos
Keyword(s):  
Active Space

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

Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density

scholarly journals What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

2009 ◽  
Vol 5 (11) ◽  
pp. 2967-2976 ◽  
Author(s):  
Stefan M. Huber ◽  
Abdul Rehaman Moughal Shahi ◽  
Francesco Aquilante ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Transition Metal ◽  
Oxygen Activation ◽  
Late Transition Metal ◽  
Active Space ◽  
Late Transition
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