Dear All,
Could you please provide sample input files for
calculating pump-probe NEXAFS (aka TR-XAS) from the S1, S2, T1, T2 states
with EOM-CCSD (and ADC(2))?
We would like to calculate spectra like those shown in Fig. 6 (https://pubs.aip.org/view-large/figure/64968944/024101_1_f6.jpg) of https://doi.org/10.1063/4.0000070 .
Thank you.
Hello Evgenii,
This is not really an appropriate use of this forum, which is dedicated to helping with questions about how to run / use / interpret Q-Chem. Your request is something that should be emailed to the corresponding author on the paper in question.
OK.
I will email the authors.
Thanks.
For TR-XAS with EOM-CCSD, all you need to do is set EE_STATES, CVS_EE_STATES, and CC_TRANS_PROP in the input REM section. Refer to the Manual for detailed explanation of these REM keywords. This will compute oscillator strengths for transitions between all valence- and core-excited states that you have requested. If this doesn’t work, let us know.
