Molcas Forum

Xcy

Member

Registered: 2017-11-20

Posts: 3

Error when containing information about point charges using Q element.

Hello,

I tried to include point charges in the XYZ file with the "Q" element. I noticed that in the GATEWAY part of the manual, it mentions that "XYZ file can also contain information about point charges. There are three possibilities to setup atomic charges in XYZ file. The main option is to use Q as an element name, and in this case the forth number, the charge, should be specified." I made a test xyz file as following:

5
Example molecule with charges
C      0.000000     0.000000     0.000000  
O      1.216911     0.000000     0.000000   
H     -0.490756     0.927854     0.000000  
H     -0.490756    -0.927854     0.000000   
Q      0.000000     0.000000     1.216911   -0.200

However Molcas doesn't recognize the "Q" element:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: The atom label                                                ###
 ###    -->Q   <--                                                           ###
 ###     does not define an element.                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: gateway at Tue Mar 21 02:41:55 2023 /rc=_RC_INPUT_ERROR_ ---

I am using Openmolcas version: 19.11. Thank you very much.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Error when containing information about point charges using Q element.

I don't think that's implemented in OpenMolcas, maybe in Molcas.