Partial Hydrogen
Posted: Wed Oct 15, 2008 3:44 pm
I'm not quite certain I'm putting this in the right forum, but...
I am looking at surfaces and have been using a LDA 0.75 charge Hydrogen to charge neutralize the opposite surface. Now I want to check something using GGA and was wondering if anyone had an US GGA 0.75 charge H POTCAR.
Thanks,
Jessica
I am looking at surfaces and have been using a LDA 0.75 charge Hydrogen to charge neutralize the opposite surface. Now I want to check something using GGA and was wondering if anyone had an US GGA 0.75 charge H POTCAR.
Thanks,
Jessica