using CCQR2R

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marand71
Posts: 12
Joined: 03 Mar 2015, 12:55
First name(s): Marcin
Last name(s): Andrzejak
Affiliation: Theoretical Chemistry Department, Jagiellonian University
Country: Poland

using CCQR2R

Post by marand71 » 07 Jul 2016, 14:57

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 integrals in the **integral section. However, no matter how I try to specify the required parameters in the input file, which looks like this:

**DALTON INPUT
.RUN WAVE FUNCTIONS
.DIRECT
**INTEGRAL
.DIPLEN
.ANGMOM
.S1MAGR
.GAUGEO
0.0 0.0 0.0
**WAVE FUNCTION
.CC
*CC INPUT
.CC2
*CCEXCI
.NCCEXCI
1 1 1 1
*CCQR2R
.OPERAT
XANGMOM,XANGMOM
YANGMOM,YANGMOM
ZANGMOM,ZANGMOM
**END OF DALTON INPUT

There must be sth wrong with the specification of the operators, because I have received a message like this:

*******************************************************************
* *
*-------- OUTPUT FROM PROPERTY AND SYMMETRY ANALYSIS ---------*
* *
*******************************************************************

WARNING: property LABEL XANGMOM, not found on file AOPROPER.
WARNING: IERR = 1
WARNING: no integrals read.
WARNING: property LABEL YANGMOM, not found on file AOPROPER.
WARNING: IERR = 1
WARNING: no integrals read.
WARNING: property LABEL ZANGMOM, not found on file AOPROPER.
WARNING: IERR = 1
WARNING: no integrals read.

WARNING: OPERATOR WITH LABEL "XANGMOM," NOT AVAILABLE.

WARNING: ONE OF THE OPERATORS WITH THE LABELS "XANGMOM,", "XANGMOM " IS NOT AVAILABLE.
QUADRATIC RESPONSE 2. RESIDUE CALCULATION IS CANCELED FOR THIS OPERATOR DOUBLE.

WARNING: OPERATOR WITH LABEL "YANGMOM," NOT AVAILABLE.

WARNING: ONE OF THE OPERATORS WITH THE LABELS "YANGMOM,", "YANGMOM " IS NOT AVAILABLE.
QUADRATIC RESPONSE 2. RESIDUE CALCULATION IS CANCELED FOR THIS OPERATOR DOUBLE.

WARNING: OPERATOR WITH LABEL "ZANGMOM," NOT AVAILABLE.

WARNING: ONE OF THE OPERATORS WITH THE LABELS "ZANGMOM,", "ZANGMOM " IS NOT AVAILABLE.
QUADRATIC RESPONSE 2. RESIDUE CALCULATION IS CANCELED FOR THIS OPERATOR DOUBLE.


+-------------------------------+
! REQUESTED PROPERTY OPERATORS: !
+-------------------------------+

Index Oper. Label Symmetry Transp. PDBS Atom
--------------------------------------------------
1 HAM0 1 1 T 0
2 YANGMOM 2 -1 F 0
3 XANGMOM 3 -1 F 0
4 ZANGMOM 4 -1 F 0
--------------------------------------------------
The integrals are probably calculated, because HERMITE wrote sth like this:

The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- electronic angular momentum around the origin
- Ket-differentiated overlap matrix with respect to B

Kindly note that the calculations crash if I give simply ANGMOM, ANGMOM as specification of the operator in theCCQR2R section.

Please, help me out because I have run out of ideas as to how correctly set up this calculation.

Best regards
Marcin

kennethruud
Posts: 263
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: using CCQR2R

Post by kennethruud » 07 Jul 2016, 15:48

It would have been good to have had the full output file, but looking at the error message, I think problem lies in the fact that integral labels always have 8 characters. You will notice it has registered one of your operator labels as e.g. "XANGMOM," (that is, including a comma), and this I think the proper syntax should be:

XANGMOM XANGMOM

(thus with a space instead of a comma). This would be consistent with the read format given in the manual, where the two operators are read as 2A8 (see page 404 printed and page 415 electronic in the manual).


Best regards,

Kenneth

marand71
Posts: 12
Joined: 03 Mar 2015, 12:55
First name(s): Marcin
Last name(s): Andrzejak
Affiliation: Theoretical Chemistry Department, Jagiellonian University
Country: Poland

Re: using CCQR2R

Post by marand71 » 07 Jul 2016, 16:38

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 magnetic trantision dipole moments between the excited states in one run.
I need to estimate the B terms of the MCD spectrum using the sum over states method, so it is essential that wavefunctions with the same phases are used for both quantities. Otherwise the singns of the B terms would be accidental.

Yours sincerely
Marcin

kennethruud
Posts: 263
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: using CCQR2R

Post by kennethruud » 08 Jul 2016, 13:01

Hi!

I do not know. With the HF/DFT/MCSCF response solvers, this is not possible, and that may be the case also for CC calculations, but I am not right person to answer this question.


Best regards,

Kenneth

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

Re: using CCQR2R

Post by sonco » 09 Jul 2016, 09:33

Dear Marcin,
I had patched a fix to do what you want for HF and DFT on a personal version of Dalton. I can dig it out for you Monday, if you want.
For CC it should be feasible already, but then the definition of moments is more tricky as you have different left and right ones.
Sonia

marand71
Posts: 12
Joined: 03 Mar 2015, 12:55
First name(s): Marcin
Last name(s): Andrzejak
Affiliation: Theoretical Chemistry Department, Jagiellonian University
Country: Poland

Re: using CCQR2R

Post by marand71 » 13 Jul 2016, 22:19

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 as the signs depend on the phases of the wavefunction of the states involved, and these may differ in two separate calculations. I would welcome the possibility of using DFT for it, as it is much more efficient with respect to CC. The accuracy must be tested, but it is an alternative (to CASPT2 and CC) way of obtaining the trandition dipole moments.

Yours sincerely!
Marcin Andrzejak

P.S.: I have managed to compute them using CC, but with limited success (only with a small basis set). I will write a separate post just now.

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