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Details for article 3 of 23 found articles
| Title: |
Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde |
| Author: |
LISCHKA, H. DALLOS, M. SHEPARD, R. |
| Appeared in: |
Molecular physics |
| Paging: | Volume 100 (2002) nr. 11 pages 1647-1658 |
| Year: |
2002-06-10 |
| Contents: |
The previously developed formalism for the calculation of the analytic multireference (MR) CI energy gradient with respect to nuclear coordinates based on a single-state MCSCF calculation was extended to the case of state-averaged MCSCF. This extension is of particular importance for calculations of electronically excited states and enables automatic high-level geometry optimizations and saddle point searches on excited-state energy surfaces. Beyond MR-CI, the present analytic gradient method is also available for the MR-ACPF/AQCC methods including size-extensivity corrections for the multireference case. Full geometry optimizations for six electronic states of formaldehyde (valence and Rydberg states) are reported. |
| Publisher: |
Taylor & Francis |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 3 of 23 found articles
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