Torsten (Saturday, 22 December 2018 21:13)
make sure that you use the same energies as Gaussview 6.0 and that you do not use multiple inputs. The extratct heat tool simply reads the last energy found in an archive block, if there is more than
one energy SpecDis usually gives a short notification. This also happen in opt freq jobs, in this case two calculations are started and you will get two different energies due to different grid
settings in optimization and frequency calculations.
You can contact me via contact and I can have a closer look to your inputs and where your problems come from, but in the end it is your responsibility to use the energies you want and need.
habigale (Friday, 21 December 2018 16:49)
I am using the SPECDIS 1.71 to sum ECD spectrum. The log files were calculated in Gaussian 16. While the heats obtained by the 'Tools/extract heat' were different from those from Gaussview6.0. So the
ECD spectrum summed by those two programs were different. Please pay attention to it.
Torsten (Tuesday, 13 February 2018 09:22)
Drag&Drop works only for the first spectrum, if you want to compare different spectra use the 'Compare with' Menu. To compare with more than one spectrum you have to use multiplot, check also the
Greg (Tuesday, 13 February 2018 03:28)
I am having problems displaying multiple VCD spectra. I drag one across , then I select the multiplot checkbox and then drag another vcd file. I am using Gaussian 09 log file.
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?