Gaussian orbitals optimized for lower bounds of hydrogenic atoms
Various optimization criteria are compared ior the hydnogen atom to find orbitals which improve lower bounds computed from the Weinstein, Temple, and Stevenson- Crawford fonanulas. Minimization of squared energy deviation, variance,'' is recomMended because the resulting lower bound orbitals give excellent lower bounds, converge to the exact wave function, are relatively easy to optmize, and are insensitive to the estimated energy eigenvalue. New linear combinations of Gaussian orbitals which minimize the variance are presented for the 1s, 2s, 2p, 3s, 3p, and 3d orbitals. These orbitals are compared with previous linear combinations with regard to their expectation values and local properties. (auth)
- Research Organization:
- Washington State Univ., Pullman
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-29-022211
- OSTI ID:
- 4322197
- Journal Information:
- Int. J. Quant. Chem., v. 7, no. 5, pp. 951-958, Journal Name: Int. J. Quant. Chem., v. 7, no. 5, pp. 951-958; ISSN IJQCB
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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