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Wavefunction methods for the accurate characterization of water clusters

✍ Scribed by Howard, J. Coleman; Tschumper, Gregory S.

Book ID
121187069
Publisher
Wiley (John Wiley & Sons)
Year
2013
Tongue
English
Weight
705 KB
Volume
4
Category
Article
ISSN
1759-0876

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πŸ“œ SIMILAR VOLUMES

The optimization of molecular orbitals f
The optimization of molecular orbitals for coupled cluster wavefunctions
✍ Gustavo E. Scuseria; Henry F. Schaefer III πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 434 KB

The purpose of this work is to make the coupled cluster (CC) energy stationary with respect to molecular-orbital (MO) variations in the reference configuration. To achieve this, we have used the Zvector, the solution of a set of perturbation-independent CPHF-like equations, to rotate the MOs. A new

Complete active space coupled-cluster me
Complete active space coupled-cluster method. Extension of single-reference coupled-cluster method using the CASSCF wavefunction
✍ Leszek Z. Stolarczyk πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 471 KB

It is proposed that the calculation of non-dynamical electronic correlation effects by the complete active space self-consistent field (CASSCF) method can be extended by the inclusion of dynamical correlation effects through the use of a suitably modified single-reference coupled-cluster (CC) proced