[DFTB-Plus-User] Dear dftb+ developers, possible to include 3-center integral in the current scheme ?
peter308 at gmail.com
Thu Apr 27 10:07:32 CEST 2017
Dear DFTB+ developers
I was wondering if it is possible to include the 3-center integral and
crystal field effect in addition to the current dftb scheme? For example, a
trigonal crystal might need to include a 3-center integral in order to
calculate the total energy correctly.( the 3-center integral might become
dominant in such case). Is it possible to devise a dftb scheme which
includes 3-center integral and crystal field effect ? Thanks!
With Best Regards,
Postdoctoral fellow, Physics department,
National Central University, Taiwan(R.O.C)
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