Search found 149 matches

by hjaaj
17 Oct 2018, 16:37
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 5
Views: 109

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

For the hydrogen atom you can get the exact result with Hartree-Fock and you definitely do not want to run MP2 for the hydrogen atom. The "*CONFIGURATION" input is for .MCSCF and is not used by .HF nor by .DFT. Unrestricted DFT is not implemented in Dalton, restricted high-spin DFT is implemented. Y...
by hjaaj
15 Oct 2018, 15:49
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 5
Views: 109

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

I think that this is a specific problem for a one-electron system with no doubly-occupied orbitals - a special case which has not been thoroughly tested.

-- Hans Jørgen.
by hjaaj
01 Oct 2018, 09:54
Forum: Running Dalton
Topic: ESR at CI level - SIRIF file problem
Replies: 3
Views: 154

Re: ESR at CI level - SIRIF file problem

Dear Marcin I have fixed the problem you report for a CI wave function and .G-TENSOR. If you update to the newest version of the Dalton master branch, then your calculation should complete. Caveat: I have not tested if the calculated g-tensors for CI wave functions will be correct, but I have no rea...
by hjaaj
24 Sep 2018, 15:16
Forum: Running Dalton
Topic: Printing properties from Hermite/**INTEGRALS
Replies: 7
Views: 160

Re: Printing properties from Hermite/**INTEGRALS

This is because there are two different .PROPAV keywords, one in the **NMDDRV section and one in the **RESPONSE section. The vibrational averaging is the first one, using numerical derivatives, while the second one under **RESPONSE just calculates the expectation value at the specified geometry, and...
by hjaaj
15 Sep 2018, 15:38
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 373

Re: mcscf CAS active space

First, PLEASE do not paste output into the text field, add the output file as an attachment! Root number 3 does not work because the number of configurations is 2. I have just programmed that Dalton aborts if this happens. The MCSCF in Dalton is state specific, and this means that you need to run se...
by hjaaj
14 Sep 2018, 09:06
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 373

Re: mcscf CAS active space

In your case with single-CSF solutions to the CI (because of HF and Brillouin's theorem) the approximate algorithm for symmetry detection of the CI solutions fails. You can disable the check by adding to the input:

Code: Select all

*OPTIMIZATION
.SYM CHECK
 -1
 
by hjaaj
13 Sep 2018, 11:27
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 11
Views: 373

Re: mcscf CAS active space

No, inactive orbitals should NOT be included in the CAS space. The 8 symmetries in D2h correspond to: s+dz2+d(x2-y2), px, py, dxy, pz, dxz, dyz, fxyz If you look at the MOs in symmetry 1 in your output you can see that the 3 orbitals in CAS (number 2,3,4) are the 2s, a 3d, and another 3d. Therefore ...
by hjaaj
10 Sep 2018, 14:29
Forum: Running Dalton
Topic: error in polarizability calculation at imaginary frequencies
Replies: 5
Views: 207

Re: error in polarizability calculation at imaginary frequencies

An additional comment: what you asked for (and got) was dynamic polarizabilities at 50 real frequencies (not imaginary frequencies). When the specified frequency is greater than excitation energies you get negative eigenvalues (and possibly negative polarizabilites), and that is what the INFO statem...
by hjaaj
09 Sep 2018, 09:35
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 280

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

I would first run a Hartree-Fock plus MP2 and look at the MP2 natural orbital occupation numbers to see how important it is to correlate some of the subvalence orbitals. The Hartree-Fock output also shows you how the occupied orbitals are distributed over symmetries, a little easier that doing the a...
by hjaaj
04 Sep 2018, 12:48
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 280

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

As your problem is essentially a two-electron problem I think you should be able to do quite OK with MCSCF, maybe a RASSCF with 2 electrons in the 8 valence orbitals in RAS2, some subvalence orbitals in RAS1 and correlating orbitals for those in RAS3. Some testing would be a good idea to find a suit...
by hjaaj
03 Sep 2018, 11:16
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 280

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

Aha (wrt what you want to calculate). An MCSCF calculation will by default converge to the lowest state of the specified symmetry and spin multiplicity. To converge to e.g. the second state (as for A singlet SIGMA +) you need to add *OPTIMIZATION .STATE 2 For PI states one must select either PI_x or...
by hjaaj
02 Sep 2018, 13:44
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 280

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

The hyperfine structure constants and the electronic g-factor are all zero for singlet (S=0) states.

Anyway, you can calculate properties of excited states with MCSCF by specifying the desired state in the wave function input.

-- Hans Jørgen.
by hjaaj
10 Aug 2018, 16:01
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 403

Re: Project small basis set on larger one

Another option to save some computer time would be to converge LDA or e.g. PBE first, and then restart the CAM-B3LYP with these orbitals. (LDA and PBE have no exact exchange.) That will work in Dalton. Another comment is that the DFT code in Dalton is more than 10 years old. I would suggest that you...
by hjaaj
03 Aug 2018, 21:37
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 403

Re: Project small basis set on larger one

You cannot restart like that with a new basis set. Take your final geometry obtained with the smaller basis set and start a new geometry optimization with aug-cc-pVDZ. This is the fastest when you already have done the geometry optimization with the smaller basis set. However, there is an option ".P...
by hjaaj
03 May 2018, 21:15
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 960

Re: magnetizability

You have calculated properties for the very unphysical total charge of -10, and therefore you get strange results.

Another time, please use the "Attachments" tab below the editing window to add output as an attachment instead of copying it into the editing window.
by hjaaj
03 May 2018, 07:22
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 960

Re: magnetizability

See chapter 9 (in particular 9.1) and section 28.1.1 in the Dalton manual for information about how to calculate magnetizabilities with MCSCF wave functions.

With respect to your error: the *LINEAR input section is for the **RESPONSE module, not for the **PROPERTIES module.
by hjaaj
21 Apr 2018, 15:45
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 960

Re: magnetizability

OK, but you had asked for linear response with the London diamagnetic operator, not expectation value.

Correct, if you want to use open-shell DFT, then you cannot use **PROPERTIES.

You can calculate magnetizabilities with open-shell MCSCF in **PROPERTIES.
by hjaaj
17 Apr 2018, 15:24
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 960

Re: magnetizability

First of all, the diamagnetic contribution is an expectation value (1st order) and not a linear response property (2nd order). Second, the DIASUS operators as ZZdh/DB2 is for use with London orbitals, and London orbitals are not implemented in **RESPONSE. Only if you run with common gauge origin (.N...
by hjaaj
06 Apr 2018, 09:51
Forum: Running Dalton
Topic: Restart an MCSCF excited-state calculation
Replies: 3
Views: 1276

Re: Restart an MCSCF excited-state calculation

I suppose you want to do bigger calculations? Because the one in your output file is so small it is not worth bothering with restart. But I would like to find out what happened. The restart file "SIRIUS.RST" contains labels about the information saved in it, and one can read these labels with the li...
by hjaaj
03 Mar 2018, 21:58
Forum: Running Dalton
Topic: Magnetizability of triplet state
Replies: 3
Views: 1001

Re: Magnetizability of triplet state

Magnetizabilities are not implemented for open-shell SCF, but it is correct that you can run that calculation with the MCSCF code. The suggested input is, however, not completely correct. To get the same wave function as you specified in your input with MCSCF, you should use: **DALTON INPUT .RUN PRO...
by hjaaj
09 Feb 2018, 09:26
Forum: Running Dalton
Topic: Restart geom. opt
Replies: 1
Views: 824

Re: Restart geom. opt

Yes, that is the easiest way to restart a geometry optimization.

The INFO statement is not important, it tells that Dalton has regenerated necessary information for doing Cauchy-Schwartz screening in the Fock matrix calculations.

-- Hans Jørgen.
by hjaaj
27 Jan 2018, 23:31
Forum: Running Dalton
Topic: (Absolute) sign of magnetic dipole transition matrix elements
Replies: 1
Views: 981

Re: (Absolute) sign of magnetic dipole transition matrix elements

You can never get a specific sign for a transition matrix element. Remember that you can multiply any solution vector to the time-independent Schrödinger equation with -1, and it is still a solution and it still corresponds to the same physical state.

-- Hans Jørgen.
by hjaaj
22 Jan 2018, 12:36
Forum: Running Dalton
Topic: MOLDEN output for UHF
Replies: 1
Views: 903

Re: MOLDEN output for UHF

Hi UHF is not implemented in Dalton. Your calculation was a ROHF calculation, that is, alpha and beta spinorbitals are the same. The occupation numbers are 2.0 for the doubly occupied orbitals and 1.0 for the singly occupied orbital (and 0.0 for the empty/virtual orbitals). If you run a CASSCF then ...
by hjaaj
11 Dec 2017, 16:06
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level
Replies: 4
Views: 2068

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Marco, it was quite easy to implement, so I have just done it. If you download the master branch (instead of the Dalton16 release branch), your CIS quadratic response should work :-)

-- Hans Jørgen.
by hjaaj
07 Dec 2017, 10:38
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level
Replies: 4
Views: 2068

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

I checked the code, and those who implemented the .CIS option only implemented (and tested) it for excitation energies. (The same for the equivalent .TDA option.) The results you want can be obtained as a CI response calculation if you use the RAS model to specify CIS. (But not as a "direct" calcula...