Felix Plasser

ok! nice to hear that it works

Hi, there is no reason to ever go via the fchk files. The fchk files exist only for testing purposes. If you are specifically interested in the NTO descriptors (PR_NTO and Z_HE), then you just have to tell Q-Chem to compute NTOs. Just add to the Q-Chem input files something like NTO_PAIRS 3 This means that NTOs are computed in Q-Chem and then you have all the NTO related info available. You can take it directly from Q-Chem or via parse_libwfa. Or you can just add 'PRNTO' and 'Z_HE' to prop_list and...

Hi, there is no reason to ever go via the fchk files. The fchk files exist only for testing purposes. If you are specifically interested in the NTO descriptors (PR_NTO and Z_HE), then you just have to tell Q-Chem to compute NTOs. Just add to the Q-Chem input files something like NTO_PAIRS 3 This means that NTOs are computed in Q-Chem and then you have all the NTO related info available. You can take it directly from Q-Chem or via parse_libwfa

Hi again, (I have attached two files: tden_summ_tddft.txt and libwfa_summ.txt ) I have realized that with old version TheoDORE 2.4 I got the below out (tden_summ_tddft.txt) but with missing data...with using "analyze_tden.py directly in the script where TDA=True is set" state dE(eV) f Om POS PR CT COH CTnt RMSeh ------------------------------------------------------------------------- S_1 1.506 0.006 - - - - - - - S_2 1.824 0.002 - - - - - - - S_3 2.096 0.038 - - - - - - - S_4 2.163 0.017 - - - -...

Hi, sorry if that wasn't clear. Those are definitely not the same things. There is no relation between the two types of output. If you want the traditional fragment based TheoDORE-style analysis, then you have to run analyze_tden. If you want the real-space based libwfa analysis, then you can parse_libwfa. There is some overlap between the two methods. But generally they are different.

Hi, ultimately it depends on which descriptors/labels you are interested in. With parse_libwfa you get the libwfa specific descriptors as discussed here http://dx.doi.org/10.1002/wcms.1595 With analyze_tden you get the more traditional TheoDORE style descriptors. Both options should work. For analyze_tden you need to make sure that the ctnum_mulliken.om file is available.

Also, I would make sure to get the current TheoDORE version https://github.com/felixplasser/theodore-test/tree/master/STANDARD/pv2p.qctddft Not quite sure if TheoDORE 2.4 would be compatible with Q-Chem 6

I would start with the standard test job EXAMPLES/STANDARD/pv2p.qctddft also here: https://github.com/felixplasser/theodore-test/tree/master/STANDARD/pv2p.qctddft Does that work for you? Maybe you can start from there and then work your way up to the real calculation.