Browsing by Subject "Coupled-cluster method"

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Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method

Chattopadhyay, S; Chaudhuri, R. K; Freed, K. F (American Chemical Society, 2011-04)

The improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) method is a simplified CAS self-consistent field (SCF), CASSCF, method. Unlike the CASSCF approach, the IVO-CASCI method ...
A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems

Pathak, H; Sahoo, B. K; Sengupta, Turbasu; Das, B. P; Vaval, N; Pal, S (IOP Publishing, 2015-06)

We employ a four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ionization potentials (IPs) and double ...

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