NTOs

Sorry for the mistake, the wrong file was uploaded. We will fix it soon.

Dear David,
thanks so much. I am looking forward for the update.
Best wishes,

Dear Edums,
the correct cis and cis.f files have been uploaded:
mrcc.hu/index.php/download-mrcc/category/5-mrcc-patches

Thank you for your patience!

Best regards,
Dávid

Dear David,
thanks a lot. I have tried them and I got the NTOs now. I really appreciate your effort and timely help.

Dear David,
I was using the patch successfully for a while with cal=adc(2), but when I tried cal=tddft (and added a DFT functional), the NTOs are not generated.

I understand from your post #871 that the NTOs should also be available for TD-DFT. If that is the case, is there anything else to do in addition to include molden=on and verbosity=3 to recover NTOs with TD-DFT? I am attaching an input file that generates NTOs with ADC(2), but not with TD-DFT.

I would appreciate if you can check this for me. Thanks a lot!

Dear Edums,
could you, please, attach the output file?
It is really strange because the calculation crashed for me. This is an early stage implementation for the range-separated excited state calculations. However, if you set the cialg=direct keyword in the MINP file, everything goes smooth and the NTOs are stored in the MOLDEN_DH_NTO.# files. Excited-state calculations with range-separation are only available with integral direct algorithm, this will be fixed in the MINP reader.

By the way, I checked it with other DFT functionals without range-separation, and it seemed to me everything was fine and worked as was detailed in the post mentioned. In this case the NTOs are stored in the MOLDEN_CIS_NTO.# files.