scholarly journals Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

2018 ◽  
Vol 148 (5) ◽  
pp. 054107 ◽  
Author(s):  
Sangita Sen ◽  
Avijit Shee ◽  
Debashis Mukherjee
Keyword(s):  
Ionization Potential ◽  
Unitary Group ◽  
Open Shell ◽  
Heavy Elements ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
The Core ◽  
Orbital Relaxation

Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems

1994 ◽  
Vol 100 (5) ◽  
pp. 3706-3716 ◽  
Author(s):  
Pavel Neogrády ◽  
Miroslav Urban ◽  
Ivan Hubac̆
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Hartree Fock

Spin adapted restricted open shell coupled cluster theory. Linear version

1992 ◽  
Vol 97 (7) ◽  
pp. 5074-5080 ◽  
Author(s):  
Pavel Neogrády ◽  
Miroslav Urban ◽  
Ivan Hubač
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Linear Version
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