How to print the center of charge?

Clicked A Few Times	3:48:00 PM PDT - Sun, Apr 13th 2014 Dear all, I want to calculate the energy transfer between donor and acceptor with dipole-dipole interaction. Then the centers of charge of the donor and acceptor should be known respectively. So my question is how to output the center of charge of one molecule in DFT and TDDFT? Best regards

Clicked A Few Times	11:30:19 PM PDT - Wed, Apr 16th 2014 I can get the geometry and charge infomation from the code, and then calculate the center of charge according to the defination. Thanks all the same!

Forum Regular	8:41:28 AM PDT - Thu, Apr 17th 2014 Hi Ylniu, I think the solution you have found yourself is the probably the best one. Otherwise you would need to be able to tell the code how you want the geometry broken down into sub-structures. This would require additional input directives and internal administration in the code. Integrating that is of course not impossible but nevertheless tedious for something that seems rather specific to your current problem. Handling this outside the code is the much easier option. Best wishes, Huub

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