GMCALC is a program in BASH SHELL designed to make life easier between Gaussview, Gaussian and MOPAC programs. It realizes several functions:

• Prepare a gaussian input directly from a gaussview gjf file.
• Launch said gaussian input.
• Prepare a MOPAC input directly from gaussian .log outut file.
• Launch said MOPAC input.
• Check status of outputs.

Linux, Bash. Gaussian and MOPAC.

Paths, methods, and command for launching can be modified in the config.sh file in the main directory.

Commands are as follow:

• ./gmcalc --check      Check files.

• ./gmcalc --init        Initialize the program. Shows initial configuration.

• ./gmcalc --reset      Reset the program to default.

• In general:

  • ./gmcalc [--startup_option] [molecule [method_for_gaussian [method_for_mopac] ] ]

Examples:

• ./gmcalc --init ch2clf MP2 AM1
• ./gmcalc ch4 MP2 AM1

• Functional program
• Modules
• More Gaussian options