Search results for "Slater-type orbital"
showing 2 items of 2 documents
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
2010
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 relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of t…