gaussfield.sh v0.1

It can be very useful to obtain value of some molecular properties in electric field. I.e. you can get dipole moment of excited states from energies in fields F and -F, hyperpolarizability from analytic polarizability etc. But it's quite annoying to create many very similar Gaussian input files, so I wrote short script to created this files:

#!/usr/bin/env bash
for i in $*
do
        name=`basename $i .com`
        sed -e '/^%/d; /^#/s/$/ Field=X-10/' $i > ${name}-x.com
        sed -e "/^%/d; /^#/s/$/ Field=X+10/" $i > ${name}+x.com
done

No CIS(D) in solvent [Gaussian]

I tried to calculate excitation energy with CIS(D) method in solvent (PCM method). I found that the CIS resalts from CIS and CIS(D) outout are different. I checked and CIS with Direct and without this option gave another results. I wrote to Gaussian Help and got replay: Yes, there are differences and the CIS=Direct results are correct.The non-direct methods, both CIS and CIS(D) use MO integrals where the solvent effects are not present and thus neither of them will give the correct results. Starting with G03 Rev. D the program correctly forces the use of CIS=Direct when combined with solvation. There is no option for doing CIS(D) with solvent and I don't expect this to change. Sorry for any confusion.