TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: rvaliev on April 02, 2019, 10:46:52 am

Title: the units of NACME in egrad.out and control. Hartree/bohr or 1/bohr?
Post by: rvaliev on April 02, 2019, 10:46:52 am
Hello!
I have one important question. Usually, the NACMEs have 1/bohr units. What is about in Turbomole?
I can see in egrad.out:
cartesian gradient of the energy (hartree/bohr)
dE/dx.....
dE/dy...
dE/dz...
----------
After I can see
cartesian nonadiabatic coupling matrix elements
dE/dx.....
dE/dy...
dE/dz...
So I assume that NACMEs have the hartree/bohr, too. Therefore I can (dE/dx)/E and have d/dx, for example.
However, there is a very interested situation.
the values of NACME (1/bohr) in GAMESS-US at CASSCF level of theory (only the static correlation) have the values which are similar (one order of magnitude) to NACME of Turbomole (with dynamic correlation). I was confused and therefore ask this question.
Thank you very much for the answer!