Hello all,
In the Turbomole7.5 the OVERLAP(SAO) matrix was printing during the ricc2 calculation. However it disappeared for Turbomole7.7
Could you help me to figure out which keyword is necessary to print this matrix ?
Best regards,
Laure
Hello, Laure,
I think you can get the dscf subprogram to print this matrix by including the keyword "$intsdebug sao" in the control file. It seems to be working with Turbomole 7.0 , but not with Turbomole 6.3.
Fingers crossed!
Best, Michał
Edit: If someone finds this thread while trying to run a so-called double molecule calculation. This type of calculation is needed when calculating nonadiabatic coupling matrix elements during surface hopping simulations, for example. The define subprogram will crash when trying to generate an initial SCF guess for a double molecule. The trick is to first generate the SCF guess for a coord file in which the two molecules are spatially far apart, and then to create a new coord file in which the two molecules are on top of one another. Finally, run dscf, and kill it after it has generated the overlap matrix.
