Command-Line Options

-i or -f

This flag is used to specify the input file name, e.g. psi3 -i h2o.in where h2o.in is the name of the input file. By default, psi3 and the other PSI3 modules look for input.dat.

-o

This flag is used to specify the output file name, e.g. psi3 -o h2o.out where h2o.out is the name of the output file. By default, psi3 and the other PSI3 modules look for output.dat.

-p

This flag is used to specify the PSI3 file prefix, e.g. psi3 -p h2o.dzp where h2o.dzp is the prefix that will be used for all PSI3 files. By default, psi3 and the other PSI3 modules use psi for the file prefix. Hence, the checkpoint file is by default called psi.32.

-n

This flag tells psi3 not to run the input module. This flag is useful for scripting and debugging.

-c

This flag tells psi3 to check the input and print out the list of programs which would be executed to STDOUT. Equivalent to check = true in the input file.

-m

This flag tells psi3 not to run the cleanup module psiclean. Usually, psiclean is invoked by the $done macro in psi.dat. This flag is useful for scripting and debugging.