chemutils

Utility libraries and executables for chemistry problems. They are primarily tailored to my group's research on rovibrational spectroscopy via quartic force fields.

atom

atom is an exploratory symmetry library.

cccrel

cccrel is an executable that reads CcCR output files and prints a helpful summary, along with the final relative energies needed to pass into ANPASS.

Usage

If you have your CcCR points files organized in a directory called pts, just run $ cccrel in the directory above pts. Otherwise, use the -help flag to see how to direct it to the right input files.

TODO

• Implement -mono flag for reading component energies from a single file

polecat

polecat is a tool for drawing simple images of molecules with their associated dipole and rotational axes.

Usage

$ polecat dipole.out

where dipole.out is a Molpro output file from a dipole calculation.

spectro

spectro is a library for running SPECTRO and a standalone executable wrapping the Fortran version of SPECTRO.

Usage

spectro takes a SPECTRO intput file as an argument, runs the Fortran version of SPECTRO on it, parses the output to identify Fermi, Coriolis, and Darling-Dennison resonances, then writes spectro2.in and reruns SPECTRO. The command line looks like:

$ spectro spectro.in

The -cmd flag can be used to specify an alternative SPECTRO executable.

summarize

summarize is a library for parsing SPECTRO output and a standalone program that formats it nicely.

Usage

summarize takes a SPECTRO output file as its only argument. For example,

$ summarize spectro.out

will write the text output to stdout. The -tex flag will convert the format to LaTeX, and you can use the -nohead flag to disable printing of LaTeX header/footer information in case you just want to include the output in an existing file. The -plain flag can be used to disable the Unicode characters in the Delta and Phi output.

TODO

• Implement -org flag
• Make tables from multiple input files