TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: yva82 on January 26, 2021, 04:07:01 PM

Title: second derivatives with electrostatic pointcharges
Post by: yva82 on January 26, 2021, 04:07:01 PM

A few years back it wasn't possible to calculate correct second derivatives with the molecule being embedded in a cloud of electrostatic pointcharges.

Is this fixed meanwhile with the newer version of TM?

Thanks a lot for any answer :)