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446. GAUSSIAN 80 UCSF
by U. Chandra Singh and P. Kollmann, Department of Pharmaceutical Chemistry, School of Pharmacy, University of California at San Francisco, San Francisco, California 94143 This system is a greatly enhanced and extended version of GAUSSIAN 80. It was developed for use on the VAX 11/780 computer and has been tested under versions 2.5 and 3.0 of the VMS operating system. GAUSSIAN 80 is a general-purpose computer program for ab initio molecular orbital calculations. It can handle basis sets involving s-, p- and d-type Gaussian functions. Certain standard sets are stored internally for easy use. At the Hartree-Fock level, closed-shell (RHF), unrestricted open-shell (UHF) or some restricted open-shell (ROHF) wavefunctions can be obtained. Correlation energies can be calculated either by MO(o,/)ller-Plesset perturbation theory to third order (MP3) or by configuration interaction with all double substitutions (CID). Facilities are provided for geometry optimization to stationary points on the potential surface. To these GAUSSIAN 80 capabilities, this version of the system adds the following: 1. the POLYATOM properties package 2. the Connolly Surface Area problem 3. the Morokuma Component Analysis 4. the more efficient SCF convergence routines from the GAMESS system 5. the very fast electrostatic potential calculations program from the University of Pisa group in Italy 6. the non-linear least-squares fitting program for fitting the point charge models to the quantum mechanically calculated electrostatic potential. NOTE:Because of the size of this system, it will always be distributed on a separate tape which has 2048 characters to the block. It will be in ANSI Standard format. FORTRAN 77 (VAX), some Assembly Language Lines of Code: 80,000 |