Calculating spinorbit matrix elements

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Calculating spinorbit matrix elements
I would like to calculate spinorbit matrix elements between excited states (S1 > Tn), by the quadraticresponse TDDFT approach, on systems containing heavy atoms, therefore I used a pseudopotential.
I tried to use both AMFI and effectivecore oneelectron spinorbit operator methods.
The obtained results are substantially different (of orders of magnitude). This seems to be wrong.
Has anyone had the same problem?
Thanks
I tried to use both AMFI and effectivecore oneelectron spinorbit operator methods.
The obtained results are substantially different (of orders of magnitude). This seems to be wrong.
Has anyone had the same problem?
Thanks

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
I think posting a couple of outputs would help us better understand!
Best regards
Pete
Best regards
Pete

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
below inputs and outputs for MNF and Effectivecore oneelectron SO, respectively 1 and 2
1. INPUT MNFSO
**DALTON INPUT
.RUN RESPONS
.DIRECT
**INTEGRALS
.MNFSO
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1MNFSO
.PROPRT
Y1MNFSO
.PROPRT
Z1MNFSO
.ROOTS
3
**END OF INPUT
OUTPUT
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: X1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00007303
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Y1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00001433
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00014859
2. INPUT Effectivecore oneelectron SO
**DALTON INPUT
.RUN RESPONS
.DIRECT
**INTEGRALS
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1SPNSCA
.PROPRT
Y1SPNSCA
.PROPRT
Z1SPNSCA
.ROOTS
3
**END OF INPUT
OUTPUT
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: X1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.00995203
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Y1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.00191314
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.02035584
1. INPUT MNFSO
**DALTON INPUT
.RUN RESPONS
.DIRECT
**INTEGRALS
.MNFSO
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1MNFSO
.PROPRT
Y1MNFSO
.PROPRT
Z1MNFSO
.ROOTS
3
**END OF INPUT
OUTPUT
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: X1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00007303
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Y1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00001433
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1MNFSO 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.09898754 0.08346398 0.00014859
2. INPUT Effectivecore oneelectron SO
**DALTON INPUT
.RUN RESPONS
.DIRECT
**INTEGRALS
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1SPNSCA
.PROPRT
Y1SPNSCA
.PROPRT
Z1SPNSCA
.ROOTS
3
**END OF INPUT
OUTPUT
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: X1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.00995203
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Y1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.00191314
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1SPNSCA 1 1
@ B excited state no., symmetry, spin: 1 1 0
@ C excited state no., symmetry, spin: 1 1 1
@ B and C excitation energies, moment: 0.08084941 0.06840855 0.02035584

 Posts: 17
 Joined: 19 Feb 2015, 13:31
 First name(s): Bernd
 Last name(s): Schimmelpfennig
 Affiliation: KIT
 Country: Germany
Re: Calculating spinorbit matrix elements
What system is it and what are the basis sets? Such cut out pieces are pretty useless. There are good reasons to allow arrachments of the full information.

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
the system is TeGuanosine.
Below the file.mol:
ATOMBASIS
Atomtypes=5 Nosymmetry
Charge=52.0 Atoms=1 Basis=cc_pvdz_pp ECP=cc_pvdz_pp
Te01 11.350719 2.791915 18.465085
Charge=8.0 Atoms=3 Basis=ccpVDZ
O001 16.206008 1.460138 3.952406
O002 11.114993 0.556411 4.814234
O003 8.976364 2.397996 0.192905
Charge=7.0 Atoms=5 Basis=ccpVDZ
N001 10.708834 2.008199 8.409843
N002 13.218831 2.335322 11.845633
N003 6.965334 2.361906 14.865610
N004 3.002484 2.159150 12.919893
N005 6.591620 2.002310 10.414884
Charge=6.0 Atoms=10 Basis=ccpVDZ
C001 15.087685 0.497353 2.455516
C002 12.233798 0.137839 2.353949
C003 9.983661 1.696403 5.763806
C004 13.146738 2.147349 9.379240
C005 10.704125 2.318097 12.592918
C006 9.582081 2.463035 14.983162
C007 5.552099 2.141904 12.691556
C008 9.121542 2.099667 10.452077
C009 11.336709 2.512909 1.518799
C010 10.860262 3.851842 4.026970
Charge=1.0 Atoms=13 Basis=ccpVDZ
H001 18.024259 1.225612 3.965539
H002 15.501321 2.361067 3.267713
H003 15.826402 0.447138 0.515190
H004 11.472824 1.583585 1.079740
H005 7.928284 1.492751 5.774293
H006 14.762302 2.062984 8.126763
H007 6.039765 2.479447 16.545491
H008 2.162457 1.802540 14.599111
H009 2.000829 1.684440 11.361351
H010 12.757874 3.477535 0.364362
H011 12.621727 4.669239 4.726472
H012 9.443226 5.344215 3.859125
H013 9.244402 1.595193 1.436455
Below the file.mol:
ATOMBASIS
Atomtypes=5 Nosymmetry
Charge=52.0 Atoms=1 Basis=cc_pvdz_pp ECP=cc_pvdz_pp
Te01 11.350719 2.791915 18.465085
Charge=8.0 Atoms=3 Basis=ccpVDZ
O001 16.206008 1.460138 3.952406
O002 11.114993 0.556411 4.814234
O003 8.976364 2.397996 0.192905
Charge=7.0 Atoms=5 Basis=ccpVDZ
N001 10.708834 2.008199 8.409843
N002 13.218831 2.335322 11.845633
N003 6.965334 2.361906 14.865610
N004 3.002484 2.159150 12.919893
N005 6.591620 2.002310 10.414884
Charge=6.0 Atoms=10 Basis=ccpVDZ
C001 15.087685 0.497353 2.455516
C002 12.233798 0.137839 2.353949
C003 9.983661 1.696403 5.763806
C004 13.146738 2.147349 9.379240
C005 10.704125 2.318097 12.592918
C006 9.582081 2.463035 14.983162
C007 5.552099 2.141904 12.691556
C008 9.121542 2.099667 10.452077
C009 11.336709 2.512909 1.518799
C010 10.860262 3.851842 4.026970
Charge=1.0 Atoms=13 Basis=ccpVDZ
H001 18.024259 1.225612 3.965539
H002 15.501321 2.361067 3.267713
H003 15.826402 0.447138 0.515190
H004 11.472824 1.583585 1.079740
H005 7.928284 1.492751 5.774293
H006 14.762302 2.062984 8.126763
H007 6.039765 2.479447 16.545491
H008 2.162457 1.802540 14.599111
H009 2.000829 1.684440 11.361351
H010 12.757874 3.477535 0.364362
H011 12.621727 4.669239 4.726472
H012 9.443226 5.344215 3.859125
H013 9.244402 1.595193 1.436455

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
Could you please post your output files! Bernd was, I think, trying to stress that an expert who wishes to help may get useful information from things like convergence behaviour of the response equations and other parts of the calculation. And please upload files to the website, do not paste information inline. On the web page posting inline in the message leads to huge gaps between lines at least when I view it, and the copy autoEmailed to me by the website is full of unhelpful linebreaks.
Best regards
Pete
Best regards
Pete

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
attached files required
Thanks for your help
Thanks for your help
 Attachments

 MNFSO.out
 (90.45 KiB) Downloaded 536 times

 MNOSO.dal
 (215 Bytes) Downloaded 452 times

 effectiveCoreOneElectron.out
 (88.76 KiB) Downloaded 435 times

 effectiveCoreOneElectron.dal
 (207 Bytes) Downloaded 435 times

 TeG_S0.mol
 (2.08 KiB) Downloaded 412 times

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
There is a line in your MNFSO calculation output that worries me a bit (but I am not an expert here): it lists the calculation of the various spinorbit integrals before going on to do the DFT step and the line in questions reads
Now when you calculate Te with an ECP there are 28 electrons that are replaced by the ECP, which then leaves 24 "explicit electrons" . I can accept all that, but the output line seems to imply that it is calculating the MNFSO integrals for an element with atomic number 24 (Cr). Again, I'm not an expert, if that's what the code is doing there will be a problem, because the integral values will be for a different atom and meanfield occupation.
By the way, your Dalton version (2013.0) is getting very outofdate, and I recommend whoever looks after it updates to the current version (2016.1). It is difficult to support all older versions of the code, and it can mean (and this might be the case here) that the issue has already been identified and fixed.
Best regards
Pete
Code: Select all
SOintegrals are calculated for Cr: [Ar]4s^2 3d^4
By the way, your Dalton version (2013.0) is getting very outofdate, and I recommend whoever looks after it updates to the current version (2016.1). It is difficult to support all older versions of the code, and it can mean (and this might be the case here) that the issue has already been identified and fixed.
Best regards
Pete

 Posts: 17
 Joined: 19 Feb 2015, 13:31
 First name(s): Bernd
 Last name(s): Schimmelpfennig
 Affiliation: KIT
 Country: Germany
Re: Calculating spinorbit matrix elements
Pete correctly spotted the trouble maker. NEVER combine PP with MNFSO or a more general SO like BreitPauli as the nodal structure of the orbitals is just wrong and the screening core orbitals are missing.

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
Bernd, I'd ask you to check me on what I'm posting here: I don't want to mislead the original poster.
Jenny, if you want to do the spinorbit this way it appears that neither MNF nor BreitPauli is going to be workable, in which case if you want to keep going with it you will have to do it allelectron. This (I would have thought) isn't that big a deal  a few more basis functions and another 14 doubly occupied orbitals if my maths is right.
However, I looked at the EMSL Basis Set Exchange and allelectron basis sets are pretty thin on the ground for Te. There are one or two smaller TZPtype sets, and sets ADZP, ATZP, AQZP, that seem to be a pretty goodsized, but I have no familiarity with them at all. There is of course the ANORCC set from the late Bjoern Roos, but here a word of caution is necessary. This basis set was constructed using the DouglasKrollHess model for scalar relativistics. It is my limited experience that such sets do not work well (especially for ANOs the contraction coefficients will be wrong) if you run without DKH. But, Bernd, if she runs with DKH, does that impact the subsequent MNF or BreitPauli treatment?
Best regards
Pete
Jenny, if you want to do the spinorbit this way it appears that neither MNF nor BreitPauli is going to be workable, in which case if you want to keep going with it you will have to do it allelectron. This (I would have thought) isn't that big a deal  a few more basis functions and another 14 doubly occupied orbitals if my maths is right.
However, I looked at the EMSL Basis Set Exchange and allelectron basis sets are pretty thin on the ground for Te. There are one or two smaller TZPtype sets, and sets ADZP, ATZP, AQZP, that seem to be a pretty goodsized, but I have no familiarity with them at all. There is of course the ANORCC set from the late Bjoern Roos, but here a word of caution is necessary. This basis set was constructed using the DouglasKrollHess model for scalar relativistics. It is my limited experience that such sets do not work well (especially for ANOs the contraction coefficients will be wrong) if you run without DKH. But, Bernd, if she runs with DKH, does that impact the subsequent MNF or BreitPauli treatment?
Best regards
Pete

 Posts: 17
 Joined: 19 Feb 2015, 13:31
 First name(s): Bernd
 Last name(s): Schimmelpfennig
 Affiliation: KIT
 Country: Germany
Re: Calculating spinorbit matrix elements
In combination with DKH Dalton should switch to the according MNFSO using FoldyWuithuysen instead of BreitPauli, so Björn's basis sets should be a fair choice to get some reasonable treatment of the mainly Tecentred SO effects.

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
Thank you for your precious suggestions. But, I'd like to know if it is possible to obtain reasonable results regarding the SO effects using an ECP, as I have the same problem for a system in which ruthenium is the heavy atom.

 Posts: 17
 Joined: 19 Feb 2015, 13:31
 First name(s): Bernd
 Last name(s): Schimmelpfennig
 Affiliation: KIT
 Country: Germany
Re: Calculating spinorbit matrix elements
I honestly haven't followed the implementation of PPSO operators over the years, so I cannot give any advice. From approximately twenty years working on and with SOMNF I can say it is only completely off for very pathological cases.

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
What about using effective core one electron method with PP for obtain SOC? (attached files: EffectiveCoreOneElectron.dal EffectiveCoreOneElectron.out)

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
I'm not sure what your worry is about ruthenium? It is lighter than Te. Is it that the valenceshell electronic structure is more complicated than Te? That is most likely true, but none of those valence shell problems would solved by an ECP, except for those derived from relativistic effects in the core and that DKH should take care of. And Bjoern's ANORCC sets are available for the whole periodic table (but you may need my little aces2dalton utility for basis set conversion if you are using an older version of Dalton).
Best regards
Pete
Best regards
Pete

 Posts: 227
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Calculating spinorbit matrix elements
Dear Drs. Schimmelpfenning and Taylor
Your opinions are insightful, because although in Dalton2016.1, the SCF iterations are much more efficient and more new trial vectors are used, generally, the obtained results are also substantially different, i.e., disparities possibly being of several orders of magnitude.
Your opinions are insightful, because although in Dalton2016.1, the SCF iterations are much more efficient and more new trial vectors are used, generally, the obtained results are also substantially different, i.e., disparities possibly being of several orders of magnitude.
Re: Calculating spinorbit matrix elements
Dear Jenny,
The calculation you enclose is an ECP calculation with a oneelectron spinorbit with scaled charges. The scaled charges are from e.g. Koseki, J Phys Chem A 99, 12764 (1995) where they were parameterized to fit spinorbit splittings when used with ECPs. You can see in the output that the
scaled charge for Te is 5720, which is what you find in this article. So in this sense your input is correct. But the method is very crude and if it gives any reasonable results for excited state transition moments is another matter. It may just work or it may not.
Regards,
Olav
The calculation you enclose is an ECP calculation with a oneelectron spinorbit with scaled charges. The scaled charges are from e.g. Koseki, J Phys Chem A 99, 12764 (1995) where they were parameterized to fit spinorbit splittings when used with ECPs. You can see in the output that the
scaled charge for Te is 5720, which is what you find in this article. So in this sense your input is correct. But the method is very crude and if it gives any reasonable results for excited state transition moments is another matter. It may just work or it may not.
Regards,
Olav

 Posts: 7
 Joined: 08 Apr 2016, 16:59
 First name(s): Jenny
 Last name(s): Pirillo
 Affiliation: University
 Country: Italy
Re: Calculating spinorbit matrix elements
Dear Olav, Pete and Bernd,
thanks for your suggestion. I will try to use allelectron basis sets.
Regards,
Jenny
thanks for your suggestion. I will try to use allelectron basis sets.
Regards,
Jenny

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
I have left this on this thread, just in case, but Yan, are you saying that the spinorbit matrix elements "differ by orders of magnitude" in 2016.1 from previous versions? And if so why do you think improved SCF iterations has anything to do with that happening?
If you think there is a problem that is not with spinorbit, it should be moved to another thread under a topic like bug reports.
Best regards
Pete
P.S. To the best of my knowledge there has been little or no change in the testing done of functionality like spinorbit recently, which means if the tests passed several years ago, they must still pass or that would be flagged up in nightly testing.
If you think there is a problem that is not with spinorbit, it should be moved to another thread under a topic like bug reports.
Best regards
Pete
P.S. To the best of my knowledge there has been little or no change in the testing done of functionality like spinorbit recently, which means if the tests passed several years ago, they must still pass or that would be flagged up in nightly testing.

 Posts: 227
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Calculating spinorbit matrix elements
Dear Dr. Taylor
I mean the disparities of the results obtained by the two methods in Dalton2016.1 also can be several orders of magnitude, the reasons of which
might be what you, Drs.Schimmelpfenning and Vahtras have proposed above.
For example, one method gets
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1MNFSO 1 1
@ B excited state no., symmetry, spin: 3 1 0
@ C excited state no., symmetry, spin: 3 1 1
@ B and C excitation energies, moment: 0.12114850 0.11470039 0.00004751
but the other gets
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1SPNSCA 1 1
@ B excited state no., symmetry, spin: 3 1 0
@ C excited state no., symmetry, spin: 3 1 1
@ B and C excitation energies, moment: 0.12114850 0.11470039 0.01723192
Best Regards!
I mean the disparities of the results obtained by the two methods in Dalton2016.1 also can be several orders of magnitude, the reasons of which
might be what you, Drs.Schimmelpfenning and Vahtras have proposed above.
For example, one method gets
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1MNFSO 1 1
@ B excited state no., symmetry, spin: 3 1 0
@ C excited state no., symmetry, spin: 3 1 1
@ B and C excitation energies, moment: 0.12114850 0.11470039 0.00004751
but the other gets
@ Transition moment <B  A  <A>  C> in a.u. for
@ A operator label, symmetry, spin: Z1SPNSCA 1 1
@ B excited state no., symmetry, spin: 3 1 0
@ C excited state no., symmetry, spin: 3 1 1
@ B and C excitation energies, moment: 0.12114850 0.11470039 0.01723192
Best Regards!
Last edited by xiongyan21 on 21 Apr 2016, 05:26, edited 2 times in total.

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
You do not post outputs, but your two fragments are from two different calculations  one is MNF and the other effectivecore oneelectron. So why should they be the same? (Olav has already commented on issues with the latter.)
Best regards
Pete
Best regards
Pete

 Posts: 576
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Calculating spinorbit matrix elements
Following up briefly, it is difficult to say more without knowing the system in question, but I doubt very much that the SCF convergence behaviour has anything to do with it. Certainly the MNF value is effectively noise.
Best regards
Pete
Best regards
Pete

 Posts: 17
 Joined: 19 Feb 2015, 13:31
 First name(s): Bernd
 Last name(s): Schimmelpfennig
 Affiliation: KIT
 Country: Germany
Re: Calculating spinorbit matrix elements
The MNF calculation was according to the attached output still using PP and the related basis set on Te. Please to the calculation once with DOUGLASKROLL and ANORCC basis sets. Even VDZP quality should give some pretty good idea about the SOmatrix elements.

 Posts: 10
 Joined: 10 May 2016, 12:39
 First name(s): Qinghua
 Last name(s): Wu
 Affiliation: Anhui Normal University
 Country: China
Re: Calculating spinorbit matrix elements
Dear everyone,
I am just a novice in Dalton. I want to computing SOC between higherlying singlet and triplet excited states. May i ask some questions?
1. When i was doing SOC calculation, should i use the ground state or excited state (S1 or T1)?
2. When the symmetry of the molecule is C2, should i use the input?
.ISPABC
2 0 1
Best regard!
Qinghua
I am just a novice in Dalton. I want to computing SOC between higherlying singlet and triplet excited states. May i ask some questions?
1. When i was doing SOC calculation, should i use the ground state or excited state (S1 or T1)?
2. When the symmetry of the molecule is C2, should i use the input?
.ISPABC
2 0 1
Best regard!
Qinghua
Re: Calculating spinorbit matrix elements
Your reference calculation should be the ground singlet state (i.e. S0). The input option which is not so selfevident refers to A=spin of operator, B, C spin of excited states, i.e. for spinorbit ST transitions in excited states it is always .
The point group symmetry C2 has nothing to do with this option.
Regards,
Olav
Code: Select all
.ISPABC
1 0 1
Regards,
Olav
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