Transition Dipole Moments for SA-SF-DFT

Site Feedback
#1

I have tried to get transition moments with SA-SF-DFT using " STS_MOM true " but after giving Electron Dipole Moments of Ground State the program crashes with :
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:

FileMan error: End of file reached prematurely reading (800) bytes in file FILE_SET_ENERGY
Path: /scratch/rbirke/job_18475258/qchem4139194.0/72.0

Is there anyway to get Transition Dipole Moments and/or oscillator strengths running SA-SF-DFT ?

#2

Hi Ronald,

Transition moments are not available for SA-SF-CIS/DFT. In the upcoming version of Q-Chem (6.1) this error message is a bit better, and I’ll explicitly put this in the manual in addition to the comment about SF-XCIS.

#3

Thanks. I was hoping Zhang and Herbert might write some code to make this type of analysis available.
Ron