GMCALC

Description

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.

Requeriments

Linux, Bash. Gaussian and MOPAC.

Configuration

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

Running

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

To do

• Functional program
• Modules
• More Gaussian options