A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

2004 ◽  
Vol 121 (14) ◽  
pp. 6591-6598 ◽  
Author(s):  
Sonia Coriani ◽  
Trygve Helgaker ◽  
Poul Jørgensen ◽  
Wim Klopper
Keyword(s):  
Closed Shell ◽  
Coupled Cluster ◽  
Relativistic Energy ◽  
First Order ◽  
Energy Correction

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

1990 ◽  
Vol 92 (8) ◽  
pp. 4924-4940 ◽  
Author(s):  
Henrik Koch ◽  
Hans Jo/rgen Aa. Jensen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Gustavo E. Scuseria ◽  
...  
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Energy Derivatives ◽  
Cluster Energy

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

1997 ◽  
Vol 107 (3) ◽  
pp. 849-866 ◽  
Author(s):  
Asger Halkier ◽  
Henrik Koch ◽  
Ove Christiansen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker
Keyword(s):  
Coupled Cluster ◽  
First Order

RELATIVISTIC ENERGY, OSCILLATOR STRENGTHS AND TRANSITION RATES OF THE 1s2 2 ln l 1S(m)(n =2–6, m1–5) STATES FOR Be-LIKE SYSTEM

2005 ◽  
Vol 16 (06) ◽  
pp. 951-968 ◽  
Author(s):  
MENG ZHANG ◽  
BING-CONG GOU
Keyword(s):  
Experimental Data ◽  
Energy Levels ◽  
Oscillator Strengths ◽  
Relativistic Energy ◽  
Transition Rates ◽  
Isoelectronic Sequence ◽  
Polarization Effects ◽  
First Order ◽  
Variational Calculations ◽  
First Order Perturbation

Variational calculations are carried out with a multiconfiguration-interaction wave function to obtain the relativistic energies of the 1s2 2 ln l 1 S (m)(n =2–6, m1–5) states for the beryllium isoelectronic sequence (Z =4–10). Relativistic corrections and the mass polarization effects are evaluated with the first-order perturbation theory. The identifications of the energy levels for 1s2 2 ln l 1 S (m)(n =2–6, m1–5) states in the Be-like ions are reported. The oscillator strengths, transition rates and wavelengths are also calculated. The calculated results are compared with other theoretical and experimental data in the literature.

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

2009 ◽  
Vol 131 (15) ◽  
pp. 154102 ◽  
Author(s):  
Joachim Friedrich ◽  
Sonia Coriani ◽  
Trygve Helgaker ◽  
Michael Dolg
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
First Order ◽  
Incremental Scheme

Double-exchange contributions to the first-order interaction energy between closed-shell molecules

1972 ◽  
Vol 17 (3) ◽  
pp. 425-427 ◽  
Author(s):  
Jeanne G.C.M. Van duijneveldt-van de rijdt ◽  
Frans B. Van duijneveldt
Keyword(s):  
Interaction Energy ◽  
Double Exchange ◽  
Closed Shell ◽  
Order Interaction ◽  
First Order
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