Installation and usage of TURBOMOLE > TMOLE Script

Set charge of molecule in calculate script

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koenigmattern:
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!

uwe:
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
...

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