Search found 12 matches

by marand71
16 Sep 2016, 13:10
Forum: Running Dalton
Topic: Trouble with the 64-bit version of Dalton
Replies: 4
Views: 7710

Re: Trouble with the 64-bit version of Dalton

I have managed to test the behavior of the 60-bit Dalton for: 1. the N,N-dimethyl-PMDI with the C2h symmetry (Previously the symmetry was C2v) 2. Pyridine 3. Azapyridines For 2 and 3 the program worked fine, for 1 it returned the strange MP2 energy value, and the the CC2 calculations obviously diver...
by marand71
13 Sep 2016, 11:58
Forum: Running Dalton
Topic: Trouble with the 64-bit version of Dalton
Replies: 4
Views: 7710

Re: Trouble with the 64-bit version of Dalton

First, I am going to post the output of the calculations that went wrong (divergence at the ground state CC2 step - pmdi_ch3_dz.out) and the calculations that went through this step fine and only crashed much later, owing to insufficient memory (pmdi_ch3_dz_ok.out). Hope that some reason for this CC...
by marand71
12 Sep 2016, 13:00
Forum: Running Dalton
Topic: Trouble with the 64-bit version of Dalton
Replies: 4
Views: 7710

Trouble with the 64-bit version of Dalton

Dear all! I have been trying to do some CC2 calculations concerning the electric transition dipole moments to the excited states and the magnetic transition dipole moments between the excited states. I have had some troubles doing that, but eventually I know how to write the proper input :) Unfortun...
by marand71
14 Jul 2016, 00:10
Forum: Running Dalton
Topic: Memory issue
Replies: 3
Views: 6130

Re: Memory issue

Sorry, Pete, your're right. I will look at previous posts first before asking. And thank you for giving the answer yet again.
Marcin
by marand71
13 Jul 2016, 22:34
Forum: Running Dalton
Topic: Memory issue
Replies: 3
Views: 6130

Memory issue

Why is it not possible to make Dalton use more than 16GB of memory? Whenever I specify -mb 20000 (more than 16000) then the default value of memory is used instead of the declared value. When the number is less than 16000, then it is accepted. I am using the 2016 release of Dalton.
Marcin Andrzejak
by marand71
13 Jul 2016, 22:30
Forum: Running Dalton
Topic: CCQR2R continued
Replies: 2
Views: 6002

CCQR2R continued

I have started using the CCQR2R procedure toetrher with CCLRSD to compute the magnetic transition dipole moments (between excited states) and the electric transition dipole moments (from the ground state to the excited states). The input files are as follows: 1. dal **DALTON INPUT .RUN WAVE FUNCTION...
by marand71
13 Jul 2016, 22:19
Forum: Running Dalton
Topic: using CCQR2R
Replies: 5
Views: 7807

Re: using CCQR2R

Dear professor Coriani I am sorry for the delay in responding to your post. It's vacation season here and things go at somewhat slower pace :) I will of course be grateful for the patched version of Dalton. Simultaneous calculations of the electric and magnetic transition dipole moments is crucial a...
by marand71
07 Jul 2016, 16:38
Forum: Running Dalton
Topic: using CCQR2R
Replies: 5
Views: 7807

Re: using CCQR2R

Thank you very much. I have tried various ways of specifying the operator lists, but apparently always used the commas one way or another. It does seem to work now. By the way, do you know if one can compute electric transition dipole moments from the ground state to the excited states, and the magn...
by marand71
07 Jul 2016, 14:57
Forum: Running Dalton
Topic: using CCQR2R
Replies: 5
Views: 7807

using CCQR2R

Dear Dalton Experts I am trying to compute transition magnetic dipole moments between a pair of excited states of an organic molecule at the CC2 level of theory using the CCQR2R directive. However, I need to specify the operator of the angular momentum (or its components), as well as the respective ...
by marand71
02 Mar 2016, 14:38
Forum: Running Dalton
Topic: How to compute electric and magnetic transition.....
Replies: 3
Views: 4621

Re: How to compute electric and magnetic transition.....

Dear Olav, I have tried to make Dalton work in the way you described, but it seems that there is no option -r allowed as a swich for dalton. It is not listed in the manual. When I used the -r switch, the program listed the available switches/options and stopped working. I am using Dalton 2015. Pls, ...
by marand71
02 Mar 2016, 09:38
Forum: Running Dalton
Topic: How to compute electric and magnetic transition.....
Replies: 3
Views: 4621

How to compute electric and magnetic transition.....

Dear users and developers! I have stumbled across a rather unexpected problem. I have been trying to obtain the electric transition dipole moments from the ground state to the excited states, and the magnetic transition dipole moments between the excited states. I have been able to get either of the...
by marand71
03 Mar 2015, 13:04
Forum: Running Dalton
Topic: magnetic transition dipole moments between excited states
Replies: 6
Views: 10479

magnetic transition dipole moments between excited states

Dear Dalton Experts I am a newbie in Dalton, so please forgive me if I am asking fairly obvious questions. I am trying to compute transition magnetic dipole moments between a pair of excited states of an organic molecule (e.g. phthalimide) in order to further simulate the MCD spectrum with vibronic ...