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 resolution. To do that I need the sumoverstates approach to obtaining the MCD Bterms so the transition magnetic dipole moments between the excited states are essential (alternatively, I could do with the transition angular moments).
Please, advise me on choosing the correct procedure (would *CCQR2R be OK?) and give some tips how to use it.
My best regards!
Marcin Andrzejak
magnetic transition dipole moments between excited states

 Posts: 2
 Joined: 18 Mar 2015, 14:57
 First name(s): Rashid
 Last name(s): Valiev
 Affiliation: TSU
 Country: Russian Federation
Re: magnetic transition dipole moments between excited state
I'm connecting to this question.
Dear all!
I need to calculate the matrix elements of angular moment between the excited singlet states and the ground state (triplet!) and their excitation energies using MCSCF level of theory. I have a problem. I can’t find the required results.
My input file:
**DALTON INPUT
.RUN WAVE FUNCTIONS
.RUN RESPONSE
**INTEGRALS
**WAVE FUNCTIONS
.HF
.MCSCF
*SCF INPUT
.DOUBLY OCCUPIED
7
.SINGLY OCCUPIED
2
*CONFIGURATION INPUT
.INACTIVE
4
.ELECTRONS
8
.CAS SPACE
10
.SYMMET
1
.SPIN MULT
3
*OPTIMIZATION
.DETERMINANTS
.THRESH
4.0D05
**RESPONSE
*QUADRA
.DOUBLE RESIDUE
.ROOTS
3
.DIPMAG
**END OF DALTON INPUT
I obtained the results. I can see that only matrix elements between singlets excited states.. What is my mistake?
The part of outputfile:
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: XANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: YANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: ZANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: XANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 2 1 0
@ B and C excitation energies, moment: 0.00186665 0.00377279 0.00000230
and etc..
Best regards, Ras.
Dear all!
I need to calculate the matrix elements of angular moment between the excited singlet states and the ground state (triplet!) and their excitation energies using MCSCF level of theory. I have a problem. I can’t find the required results.
My input file:
**DALTON INPUT
.RUN WAVE FUNCTIONS
.RUN RESPONSE
**INTEGRALS
**WAVE FUNCTIONS
.HF
.MCSCF
*SCF INPUT
.DOUBLY OCCUPIED
7
.SINGLY OCCUPIED
2
*CONFIGURATION INPUT
.INACTIVE
4
.ELECTRONS
8
.CAS SPACE
10
.SYMMET
1
.SPIN MULT
3
*OPTIMIZATION
.DETERMINANTS
.THRESH
4.0D05
**RESPONSE
*QUADRA
.DOUBLE RESIDUE
.ROOTS
3
.DIPMAG
**END OF DALTON INPUT
I obtained the results. I can see that only matrix elements between singlets excited states.. What is my mistake?
The part of outputfile:
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: XANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: YANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: ZANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 0
@ B and C excitation energies, moment: 0.00186665 0.00186665 0.00000000
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: XANGMOM 1 0
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 2 1 0
@ B and C excitation energies, moment: 0.00186665 0.00377279 0.00000230
and etc..
Best regards, Ras.
Re: magnetic transition dipole moments between excited state
The output may be confusing, but what you have calculated is a set of transition matrix elements between excited triplet states, because the ground (reference) state is a triplet. The spin value in the output refers to the spin rank of the excitation, not the final state. If you want spinaltering excitations you have to start with a singlet reference state and add the keyword .TRPFLG after **RESPONSE. But note that XANGMOM etc is the orbital angular momentum, which is spinconserving, so the result of that calculation would be zero as well.
Regards.
Olav
Regards.
Olav

 Posts: 2
 Joined: 18 Mar 2015, 14:57
 First name(s): Rashid
 Last name(s): Valiev
 Affiliation: TSU
 Country: Russian Federation
Re: magnetic transition dipole moments between excited state
Dear Dr. Olav!olav wrote:The output may be confusing, but what you have calculated is a set of transition matrix elements between excited triplet states, because the ground (reference) state is a triplet. The spin value in the output refers to the spin rank of the excitation, not the final state. If you want spinaltering excitations you have to start with a singlet reference state and add the keyword .TRPFLG after **RESPONSE. But note that XANGMOM etc is the orbital angular momentum, which is spinconserving, so the result of that calculation would be zero as well.
Regards.
Olav
Thank you! Really, I need to calculate the magnetic dipole transition for the system with the triplet ground state (from triplet to singlets) or the matrix elements <2S+L>. Can I use it such as
.PHOSPHORESCENCE
but with the angular momentum (.DIPMAG) instead the electric dipole moment?
Best regards, Rashid.
Re: magnetic transition dipole moments between excited state
I believe this article describes in part what you are looking for http://www.sciencedirect.com/science/ar ... 0496001267
To do these calculations you always have start from the singlet state, and you can not use the PHOSPHORESCENCE option. For a given Sn>T1 you have to converge the singlet state and set up a response calculation as a single residue quadratic response calculation of the form (all operator components, you have to work out the details)
**RESPONSE
.TRPFLG
*QUADRATIC
.SINGLE RESIDUE
.APROP
XANGMOM
.BPROP
X1SPNORB
.ROOTS
1
.ISPABC
0 1 1
To do these calculations you always have start from the singlet state, and you can not use the PHOSPHORESCENCE option. For a given Sn>T1 you have to converge the singlet state and set up a response calculation as a single residue quadratic response calculation of the form (all operator components, you have to work out the details)
**RESPONSE
.TRPFLG
*QUADRATIC
.SINGLE RESIDUE
.APROP
XANGMOM
.BPROP
X1SPNORB
.ROOTS
1
.ISPABC
0 1 1

 Posts: 1
 Joined: 02 Feb 2016, 14:55
 First name(s): Rashid
 Last name(s): Valiev
 Affiliation: Tomsk State University
 Country: Russian Federation
Re: magnetic transition dipole moments between excited state
Thank you very much!
One question. My system has the doublet ground state and I want to calculate the magnetic dipole transitions between doublet and quartet states. Is it possible in Dalton using the quadratic responce theory (MCSCF)?? I only could find the .TRPFLG, no one keywords with doublet and quartet tates.
Thank you!
One question. My system has the doublet ground state and I want to calculate the magnetic dipole transitions between doublet and quartet states. Is it possible in Dalton using the quadratic responce theory (MCSCF)?? I only could find the .TRPFLG, no one keywords with doublet and quartet tates.
Thank you!
olav wrote:I believe this article describes in part what you are looking for http://www.sciencedirect.com/science/ar ... 0496001267
To do these calculations you always have start from the singlet state, and you can not use the PHOSPHORESCENCE option. For a given Sn>T1 you have to converge the singlet state and set up a response calculation as a single residue quadratic response calculation of the form (all operator components, you have to work out the details)
**RESPONSE
.TRPFLG
*QUADRATIC
.SINGLE RESIDUE
.APROP
XANGMOM
.BPROP
X1SPNORB
.ROOTS
1
.ISPABC
0 1 1
Re: magnetic transition dipole moments between excited state
No, that is not possible
/Olav
/Olav
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