## Abstract The theory for the analytical energy gradients of excited electronic state described by equation of motion coupedβcluster method (EOMβCC) (Stanton, J Chem Phys, 1993, 99, 8840) has been generalized to molecules in solution within the polarizable continuum model (PCM) framework (MiertuΕ‘
Analytical gradients for the coupled-cluster method
β Scribed by L. Adamowicz; W. D. Laidig; R. J. Bartlett
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 488 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
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 p
We report open-shell analytical gradient methods and results for the high-level many-body methods, full fourth-order MBPT, coupled-cluster doubles, and the recently proposed unitary coupled-cluster method. Examples include vibrational frequencies and dipole moments of 'B, CH,, 2B, NH2, and 'B, SiH,