TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: koenigmattern on October 26, 2020, 03:44:38 PM

Title: Set charge of molecule in calculate script
Post by: koenigmattern on October 26, 2020, 03:44:38 PM

Hey everyone,

Does anyone have experience with the calculate script for the generation of cosmo-files? Is it possible to set the net charge of a molecule there?

Best regards!

Title: Re: Set charge of molecule in calculate script
Post by: uwe on October 27, 2020, 05:09:15 PM

Hi,

there is a manual for calculate in the calculate directory (calculate_manual.pdf) which also describes how to add charges. Or check the list.example file which is an example input for calculate:

...
water.xyz
#
# same definition of water. The charge 0 is default.
#
h3o.xyz   +1
#
# defines the h3o molecules with molecular charge +1
#
oh-.xyz  -1
#
# defines the oh- anion with molecular charge -1
...