Thanks!
El 13/02/2014 19:19, Nick Papior Andersen escribió:
Edit this file:
Src/molecularmechanics.F90
and change "maxMMpot" to 13 or whatever you need.
2014-02-13 19:09 GMT+01:00 Gregorio García Moreno <[email protected]
<mailto:[email protected]>>:
Hi All, im trying to optimize using dispersion correction for pbe
functional.
for this purpose, i have added the next block:
%block MM.Potentials # Dispersion correction using Grimme's method
1 4 Grimme 11.471029 2.794000
1 5 Grimme 45.036442 3.168000
....... etc
%endblock MM.Potentials
In my case i have 13 potential pairs, however according with
siesta ouput only 10 are considered.
someone could help about how solve this problem?
Thanks in advance
Gregorio
--
Kind regards Nick
--
Gregorio García Moreno, PhD
e-mail: [email protected]
Department of Chemistry
University of Burgos
Plaza Misael Bañuelos s/n
09001 Burgos - Spain
