Final (deprecation) Release

Closed on last minor bug and added deprecation notice to everything.

The successor can be found at https://github.com/polyluxus/tools-for-g16.bash

Bugfixes, Gen detection, Gaussview

Fixed some minor, but annoying bugs, added a shortcut for Gausview.

Bugfix collate Keywords

In scripts that parse the route section, keywords are collated correctly, with temperature and pressure being exceptions. IOp keywords are also treated specially.

Write input file for frequency calculations

• New script g09.freqinput.sh makes running frequency calculations easier.
• The collating bug is fixed in the above script, but this needs to be ported back to the other scripts g09.propnbo6.sh and g09.propwfx.sh that parse the route section.

Set memory and processes for the wrapper

Introduced switches to g09.wrapper that allow to set memory requirements, and some minor layout changes.

Easy archiving with chk2xyz

• introduced switch to run chk2xyz on current directory to format all checkpointfiles and extract geometries
• Minor changes to the existing scripts getenergy, getfreq, wrapper, propwfx, and propnbo6, especially adding help pages and prepare them for more options
• To Do: fix memory issue in wrapper

Create easy inputs for property runs

• No updates to the existing scripts g09.getenergy.sh, g09.getfreq.sh, an chk2xyz.sh, g09.wrapper.sh
• renamed g09.genwfx.sh to g09.propwfx.sh added option to create wfn instead of wfx.
• added g09.propnbo6.sh for NBO6 analysis
• substituted water.sample.tgz with example directory, re-run some calculations, added some more.

Analysis tools and utilities wrapper

• No updates to the existing scripts g09.getenergy.sh, g09.getfreq.sh, an chk2xyz.sh.
• Updated g09.wrapper.sh with synonyms for options formchk and unfchk.
• Added g09.genwfx.sh to easily create an input file for a property run extracting the wave function.
• Updated water.sample.tgz, rerunning calculations an removing clutter.

Analysis tools and utilities wrapper

• Small updates within the existing scripts getenergy.sh and getfreq.sh, but mainly renaming.
• Added g09.wrapper.sh to set environment variables to locally and interactively execute Gaussian.
• Added chk2xyz.sh to convert a (binary) checkpointfile to a formatted checkpointfile and use Open Babel to write a *.xyz coordinate file.