Dalton forum

Hi again, apparently you posted your answer while I was writing mine. I didn't realize it would require that much RAM, sorry for the hassle! But this is great, thanks a lot!

Thanks for the references Magnus! The calculation ran for about 50 minutes on my desktop before it failed. I think the problem occurs in the response calculation, because it does not fail when computing first-order properties with .CCFOP instead of response with .CCLR, and the CC3 energies are in th...

This calculation works for CC3/aug-cc-pVDZ and for CC2/aug-cc-pVTZ but not for CC3/aug-cc-pVTZ. I have tried with Dalton2016 on one computer and with Dalton2018 on another computer., with segmentation fault in both cases. These were serial runs with the command dalton run.dal geometry.mol I tried in...

OK, I see. Thanks!

No problem, thanks a lot again! This is very nice, it works perfectly. Those keywords were a bit hard to spot. Just to make sure. In the description of .PROPAV it says it gives vibrationally averaged properties as specified under *PROPAV. I have no such section and haven't done any geometry optimiza...

Hi Magnus. I kind of realized this, but I can not find in the manual how to print the tensors. I specifically want to print moments of charge (tracefull multipoles) and their gradietns w.r.t. external fieldgradients (linear response). I found keywords for printing the moments up to third order (.THI...

The manual section on Hermite says you can use keywords like .CARMOM or .DIPGRA to integrate molecular properties operators. How do I print the moments/expectation values? .PROPRI seems to do something different.

Hi Magnus, thanks for your response and effort! I chose release/2016 branch from github. The libraries you mention were installed on the system. But I found the error. Apparently Anaconda python tends to link to conda libraries instead of system libraries. The setup-script calls the default python w...

After running ./setup cd build make everything is compiled (I do see a lot of warnings about real*8 arguments passed to integer*4 though) but at the linking step i get the error [100%] Built target dalton [100%] Linking Fortran executable dalton.x lib/libdalton.a(gptrygve.F.o): In function `quit_': ...