Wed Nov 02, 2016 6:33 am
Registered: Nov 2016
Is there any way to get the wfn file (Atoms in molecules) for an electronic excited state ?. I have tried to include the "WRITE_WFN" option, but the wfn file is generated only for the ground triplet state in a SF-TDDFT calculation.
I have tried to include the "CIS_RELAXED_DENSITY" option along with "SET_STATE_DERIV", but the result is the same.
If the above is not possible, exist the possibility of print the Molden file (Natural orbitals) for an electronic excited state?.
Example of input file:
« Last edit by josejc
on Wed Nov 02, 2016 6:34 am. »
Sat Nov 05, 2016 1:21 am
Registered: Sep 2007
Thank you for using Q-Chem and reporting this issue. Unfortunately, WRITE_WFN is so far only available for the ground-state.
For your second question, the answer is YES. Please refer to the section 10.2.7 in the latest Q-Chem manual: http://www.q-chem.com/qchem-website/manual/qchem44_manual/sect0031.html
Please let me know if you have any further question.
Mon Nov 14, 2016 9:26 am
Registered: Oct 2016
I had some trouble in a SF-TDDFT calculation，when I use the follow example as input to calculate,
the error is Second Derivatives NYI for M06 ,the same as M08HX, M062X, M052X , add the followed key words,
it will be end normally
but when I use
EXCHANGE=B3LYP, PBE0, CAM-B3LYP, it also work well, I want to kown why this？thank you