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Can I read Analytical Energy Gradients for a Unitary Coupled-cluster Theory on EtoBox?
Analytical Energy Gradients for a Unitary Coupled-cluster Theory by Mark R. Hoffmann; Jack Simons is a Physics and Astronomy article available to read on EtoBox.
What is Analytical Energy Gradients for a Unitary Coupled-cluster Theory about?
Our recently developed and tested unitary multiconfigurational coupled-cluster electronic wavefunction method is extended to permit, for the first time, the analytical evaluation of energy derivatives. The unitary nature of this method admits a variational energy functional whose stationary nature plays a key role in simplifying our derivation. Explicit expressions are given for the gradient (first energy derivative) for both the full unitary coupled cluster and its coupled electron pair approximation (CEPA) .
Who reads Analytical Energy Gradients for a Unitary Coupled-cluster Theory?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Mark R. Hoffmann; Jack Simons
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 1987
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)