Search found 161 matches

by hjaaj
23 Feb 2019, 09:36
Forum: Running Dalton
Topic: One-photon oscillator strengths with response
Replies: 3
Views: 16

Re: One-photon oscillator strengths with response

If you also want transition moments in dipole velocity gauge, than add also .DIPVEL
by hjaaj
10 Feb 2019, 22:09
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 100

Re: How to use SIRIFC

OK, I have now looked at it. The reason for the problem is that I originally implemented SIRIFC for MCSCF. Those who later implemented DFT did not add DFT information to the SIRIFC file (clearly not a priority for them then), therefore the DFT information is not transferred and one gets wrong result...
by hjaaj
09 Feb 2019, 20:43
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 100

Re: How to use SIRIFC

Dawid, if you upload the three output files, I will find out what goes wrong.
by hjaaj
03 Feb 2019, 20:19
Forum: Running Dalton
Topic: Increasing efficiency of SCF
Replies: 3
Views: 529

Re: Increasing efficiency of SCF

.FCKTRA is for transformation of 2-electron integrals to MO basis, it is NOT relevant for SCF (2-el. integrals in MO basis are not used for Hartree-Fock nor DFT). It is relevant for MP2, CI, MCSCF, ... It is useful to save disk space and for faster integral transformation in parallel.
by hjaaj
03 Dec 2018, 19:57
Forum: Running Dalton
Topic: Problem Running Two photon absorption in a duplet molecule
Replies: 2
Views: 219

Re: Problem Running Two photon absorption in a duplet molecule

Yes, you just remove the .PARALLEL from your input .dal file. (But 30 roots will take a very long time ... probably weeks judging from the 7.5h for the DFT itself with 7 MPI.)

Note that if you have saved files from your DFT optimization, you can restart with the converged orbitals.
by hjaaj
28 Nov 2018, 10:46
Forum: Running Dalton
Topic: Cannot allocate more than 4GB RAM per thread
Replies: 2
Views: 198

Re: Cannot allocate more than 4GB RAM per thread

With 32-bit integers you can max ask for 2**31-1 (because of the sign bit). You asked for 2**31. Try 2**31-1 = 2147483647
This corresponds to almost 16 GB
by hjaaj
11 Nov 2018, 12:10
Forum: Running Dalton
Topic: Trying to calculate optical rotation
Replies: 5
Views: 1656

Re: Trying to calculate optical rotation

I think that your frequencies are very close to resonance and that this causes the very big values. I suggest you look into using damping in Dalton to model the resonance (and close to resonance) situation.
by hjaaj
26 Oct 2018, 18:52
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 12
Views: 1652

Re: mcscf CAS active space

No, that calculation (running He Hartree-Fock in the MCSCF code) cannot be done with Dalton.
by hjaaj
26 Oct 2018, 02:19
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1159

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

PPS. No, the Pople-Nesbet-Berthier equations are for UHF. Dalton is doing ROHF.
by hjaaj
26 Oct 2018, 02:16
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1159

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

PS. In the newest master and the upcoming release Dalton2018, this inappropriate and confusing WARNING has been changed to an informational message.
by hjaaj
26 Oct 2018, 02:12
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1159

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

Dear Estefania,

The warning does not matter, the necessary integrals are generated as the last line of your quote says.

-- Hans Jørgen.
by hjaaj
26 Oct 2018, 02:10
Forum: Running Dalton
Topic: cc linear response
Replies: 2
Views: 329

Re: cc linear response

I do not know how it ended up that way, not very user friendly, but the two operator labels are always each 8 characters long and they must be specified with NO spacing between. Thus (for example):

Code: Select all

.OPERAT
CM000002CM00003
.OPERAT
XDIPLEN XDIPLEN
by hjaaj
17 Oct 2018, 16:37
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1159

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: 10
Views: 1159

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: 876

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: 777

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: 12
Views: 1652

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: 12
Views: 1652

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: 12
Views: 1652

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: 942

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: 1226

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: 1226

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: 1226

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: 1226

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: 1383

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...