Vit Svoboda (Sunday, 26 March 2017 00:08)
thank you for your info.
Torsten (Saturday, 25 March 2017 15:33)
SpecDis 1.70 has been released before ORCA 4.0 has been released, so there is currently no support for it. However, the only 'problem' is the sTDDFT approach and there will be a minor update soon so
that sTD with ORCA is supported, too.
Vit Svoboda (Saturday, 25 March 2017 11:07)
I am using Orca 4.0 and I did TDDFT with sTDDFT option to calculated ECD spectrum. I tried drag&drop, but it did not work.
Torsten (Friday, 24 March 2017 12:53)
which version of ORCA did you use and what kind of calculation (MRCI, TDDFT etc ) ? Usually you simply use drag&drop and SpecDis should show the results...
Vit Svoboda (Friday, 24 March 2017 11:06)
I have question regarding usage of out-file from Orca calculation. It seems that nothing happens. Can you guide me such I will be able to resolve this problem?