Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as t...
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| Veröffentlicht in: | The Journal of chemical physics 2015-12, Vol.143 (23), p.231101-231101 |
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| container_end_page | 231101 |
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| container_issue | 23 |
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| container_title | The Journal of chemical physics |
| container_volume | 143 |
| creator | Granovsky, Alexander A |
| description | We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation. |
| doi_str_mv | 10.1063/1.4938169 |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2015-12, Vol.143 (23), p.231101-231101 |
| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Basis functions CHEMISTRY CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS CONFIGURATION Configurations HARTREE-FOCK METHOD IMPLEMENTATION INTEGRAL TRANSFORMATIONS Integral transforms OPTIMIZATION Organic chemistry Quantum chemistry SELF-CONSISTENT FIELD WAVE FUNCTIONS |
| title | Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction |
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