Search found 9 matches

by sujona
11 Mar 2019, 13:11
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 9413

Re: CC3/aug-cc-pVTZ linear response segfaults

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!
by sujona
11 Mar 2019, 11:31
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 9413

Re: CC3/aug-cc-pVTZ linear response segfaults

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...
by sujona
10 Mar 2019, 21:36
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 9413

CC3/aug-cc-pVTZ linear response segfaults

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...
by sujona
24 Sep 2018, 15:02
Forum: Running Dalton
Topic: Printing properties from Hermite/**INTEGRALS
Replies: 7
Views: 4573

Re: Printing properties from Hermite/**INTEGRALS

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...
by sujona
19 Sep 2018, 20:13
Forum: Running Dalton
Topic: Printing properties from Hermite/**INTEGRALS
Replies: 7
Views: 4573

Re: Printing properties from Hermite/**INTEGRALS

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...
by sujona
19 Sep 2018, 08:18
Forum: Running Dalton
Topic: Printing properties from Hermite/**INTEGRALS
Replies: 7
Views: 4573

Printing properties from Hermite/**INTEGRALS

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.
by sujona
17 Sep 2018, 21:40
Forum: Installing Dalton
Topic: linking problem (undefined reference to `_gfortran_stop_numeric_f08')
Replies: 4
Views: 4946

Re: linking problem (undefined reference to `_gfortran_stop_numeric_f08')

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...
by sujona
17 Sep 2018, 14:04
Forum: Installing Dalton
Topic: linking problem (undefined reference to `_gfortran_stop_numeric_f08')
Replies: 4
Views: 4946

linking problem (undefined reference to `_gfortran_stop_numeric_f08')

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_': ...