molden2molden

TimN

molden2molden

The basic purpose of this program is twofold:
1. converting MOLDEN files in Cartesian basis to MOLDEN files in pure basis, and
2. converting MOLDEN-semi-compatible files (like the files produced by some quantum chemistry programs) into the files compatible with the extended MOLDEN format.

The basic calling syntax is:

 molden2molden -i InputFile.molden -o OutputFile.molden [options]

where [options] describe exact operation to be done.

Run the program with no parameters to find more details.

The general structure of options is:

 -option1 value1 -option2 value2 ...

The value can be absent (typically for boolean-style (on/off) options)

How to run

You must have a Java runtime environment installed on your system (see this page for details).
When so, simply type in your command line (we assume that you are in
the directory containing molden2molden.jar)

 java -jar molden2molden.jar molden2molden -i InputFile.molden -o OutputFile.molden [options]

where [options] should be replaced by particular set of options.

Run

java -jar molden2molden.jar

to get an information about the possible options.


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