Multireference CISD characterization of potential energy surfaces of small molecules with analytic gradients: Benchmark calculations
- Argonne National Lab., IL (United States)
Benchmark calculations that characterize interesting regions of potential energy surfaces of ground and excited electronic states of polyatomic molecules will be presented. Excited-state potential minima and reaction paths on ground and excited state potential energy surfaces usually require multireference methods to obtain accurate and reliable results. The COLUMBUS programs are a suite of multireference electronic structure programs that have the ability to calculate analytic gradients of MRCISD wavefunctions with little extra cost over the energy calculation. We can use these gradients to automatically find stationary points and reaction paths of difficult electronic structure problems of real molecules, including excited states. Comparisons with experimental data and timings will be shown.
- OSTI ID:
- 560355
- Report Number(s):
- CONF-970443-; TRN: 97:005895-0273
- Resource Relation:
- Conference: 213. national meeting of the American Chemical Society, San Francisco, CA (United States), 13-17 Apr 1997; Other Information: PBD: 1997; Related Information: Is Part Of 213th ACS national meeting; PB: 2904 p.
- Country of Publication:
- United States
- Language:
- English
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