Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals
TC Jagau, E Prochnow, FA Evangelista… - The Journal of chemical …, 2010 - pubs.aip.org
Analytic gradients for the state-specific multireference coupled-cluster method suggested by
Mahapatra et al [Mol. Phys. 94, 157 (1998)](Mk-MRCC) are reported within the singles and
doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The
present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et
al, J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree–Fock orbitals
and consequently the main focus of the present paper is on the treatment of orbital …
Mahapatra et al [Mol. Phys. 94, 157 (1998)](Mk-MRCC) are reported within the singles and
doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The
present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et
al, J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree–Fock orbitals
and consequently the main focus of the present paper is on the treatment of orbital …