Validation of quantum chemistry calculations

Journal of Molecular Biology

Volumn 255, Issue 2, 1996, Pages 343-346

  Cachau, Raúl E ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0005953032     PISSN: 00222836     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2836(05)80052-X     Document Type: Article

References (12)

1. Density function calculations of molecular bond energies
2. MNDO calculations on hydrogen bonds. Modified function for core-core repulsion
3. Optimization of Gaussian-type basis sets for local spin density functional calculations Part I Boron through neon optimization technique and validation
4. Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest
5. Jellium work for all electron densities
6. Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution
7. A systematic preparation of new contracted Gaussian-type orbital sets V From Na through Ca
8. MOPAC a semiempirical molecular orbital program
9. A systematic preparation of new contracted Gaussian-type orbital sets III Second-row from Li through Ne