GAUSSIAN 76: an ab initio molecular orbital program
Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.
- Research Organization:
- Brookhaven National Lab., Upton, N.Y. (USA)
- DOE Contract Number:
- EY-76-C-02-0016
- OSTI ID:
- 6738000
- Report Number(s):
- BNL-24136
- Country of Publication:
- United States
- Language:
- English
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