Search found 11 matches

by greifsw
17 Sep 2018, 16:49
Forum: Running Dalton
Topic: error in polarizability calculation at imaginary frequencies
Replies: 5
Views: 187

Re: error in polarizability calculation at imaginary frequencies

As a followup, I have setup calculation to compute RESPONSE for Li atom ground state at MCSCF level of theory. If this is successful then I would try excited states. I run into the negative eigenvalue and negative polarizabilites error for this calculation (output attached). I looked for additional ...
by greifsw
17 Sep 2018, 16:19
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 342

Re: mcscf CAS active space

Based on my previous attempt to setup CASSCF calculation for a simple atom, I tried one for He atom, nothing fancy, just He ground state (input attached). I get the following error SIRSET-ERROR, NASHT .eq. 1 is only implemented for one active electron (doublet) All I am doing is HF for He 1s2 electr...
by greifsw
14 Sep 2018, 19:06
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 342

Re: mcscf CAS active space

Yan, Here is the input with modification suggested by Hans Jørgen. This should finish without error. Do you have an example to show how to compute multiple states with different symmetry in a single calculation? **DALTON INPUT .RUN WAVE FUNCTIONS **WAVE FUNCTIONS .HF .MCSCF *SCF INPUT .DOUBLY OCCUPI...
by greifsw
14 Sep 2018, 14:43
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 342

Re: mcscf CAS active space

As a followup, how does one calculate states of different symmetry in single calculation? Suppose I want to calculate two doublet Sigma, and one PI state (Px- B3u Py B2u, and Pz B1u degenerate states) then should I repeat the *CONFIGURATION INPUT block, or, provide multiple symmetry labels under .SY...
by greifsw
13 Sep 2018, 15:23
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 342

Re: mcscf CAS active space

Thanks, now I get a different error. I followed your suggestion and it seems the calculation runs fine. I see two energies, and 3 ^2S is approximately 27,000 cm-1 above 2 ^2S which is reasonable. I see the following in the output (CIST1) 2 lowest diagonal elements: Element no. Config.no. Active ener...
by greifsw
12 Sep 2018, 16:36
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 342

mcscf CAS active space

I am trying to understand active space setup in Dalton by running MCSCF CAS calculation for Li atom. I want to calculate electronic states for 1s2 2s 2p 3s electronic configuration which should be - 2 ^2Sigma+, 2 ^2Pi (degenerate x, y and z) and 3 ^2Sigma+ My first questions is - Should the CAS SPAC...
by greifsw
12 Sep 2018, 14:50
Forum: Running Dalton
Topic: error in polarizability calculation at imaginary frequencies
Replies: 5
Views: 187

Re: error in polarizability calculation at imaginary frequencies

Thank you!!! That works, the dispersion coeff. calculated with above input comes out to be 1.38 (HF method), and, with DFT/B3LYP the value is 1.61. Reported value is 1.46 calculated with the relativistic CI method. Next I have to try this with CI. Will this approach also work for excited states calc...
by greifsw
07 Sep 2018, 16:11
Forum: Running Dalton
Topic: error in polarizability calculation at imaginary frequencies
Replies: 5
Views: 187

error in polarizability calculation at imaginary frequencies

Hi I am not experienced with Dalton so excuse me if the question is trivial. As a TEST calculation I am trying to reproduce numbers from the following paper: Atomic Data and Nuclear Data Tables 96 (2010) 323–331 https://www.sciencedirect.com/science/article/pii/S0092640X09000874?via%3Dihub#aep-e-com...
by greifsw
29 May 2016, 14:46
Forum: Running Dalton
Topic: computing dispersion coeffs
Replies: 3
Views: 6200

computing dispersion coeffs

Hi All, I want to calculate C6 .. C10 coefficients for diatomic molecule and I am learning how to compute these quantities with Dalton. Firstly, can Dalton calculate these coefficients and output final numbers or do one have to perform some post processing? I am able to calculate Frequency dependent...
by greifsw
28 May 2016, 22:25
Forum: Running Dalton
Topic: MSSCF CAS SPACE active orbitals
Replies: 3
Views: 5141

Re: MSSCF CAS SPACE active orbitals

Fair enough!

If I may ask - Is there a set of example input files to learn how to use different features of Dalton? I found one on this forum and a couple of '.dal' files in the manual.

Thanks
Amit
by greifsw
28 May 2016, 21:38
Forum: Running Dalton
Topic: MSSCF CAS SPACE active orbitals
Replies: 3
Views: 5141

MSSCF CAS SPACE active orbitals

Hi All, I am new to Dalton and in the process of learning/experimenting with MCSCF calculation (testing for He atom) I notice that if I define CAS SPACE as 1 0 0 0 0 0 0 0 the calculation fails with the following error 526: SIRSET-ERROR, NASHT .eq. 1 is only implemented 593: SIRSET - FATAL ERRORS DE...