Integrals may be stored in memory, stored externally, or be recomputed as needed. The basis functions can either be cartesian gaussians or pure angular momentum functions, and a variety of basis sets are stored in the program and can be requested by name.
The technical capabilities of the Gaussian 03 system are listed in the subsections below.Ĭalculation of one- and two-electron integrals over any general contracted gaussian functions. The authors hope that their efforts will allow users to concentrate their energies on the application of the methods to chemical problems and to the development of new methods, rather than on the mechanics of performing the calculations.
Gaussview 6 constrained to subgroup c1 code#
Mechanisms are available for the sophisticated user to override defaults or interface their own code to the Gaussian system. Reasonable defaults for input data have been provided, and the output is intended to be self-explanatory. All of the standard input is free-format and mnemonic. Gaussian has been designed with the needs of the user in mind.
Introduction r About Gaussian 03 r Gaussian 03 Citation r Additional Citation Recommendations Using the G03W Program Running Gaussian 03 r Configuring the Gaussian Environment r Setting Up the Default Route File r Efficient Use of Gaussian r Running Test Jobs r Program Limits Preparing Input Files r About Gaussian Input r Job Types r Model Chemistries r Basis Sets r The Title Section r Molecule Specifications r Multi-Step Jobs Gaussian 03 Keywords Gaussian 03 Utilities Additional Information About Z-Matrices Referencesįile:///D|/worksoft/gaussian03/G03help/G03help/g03help.htm 21:21:39