Calculation of spin orbit coupling constant

 Posts: 31
 Joined: 04 Sep 2019, 07:51
 First name(s): Hieu
 Middle name(s): Dinh
 Last name(s): Nguyen
 Affiliation: Kunsan Univ
 Country: Korea, Republic of
Calculation of spin orbit coupling constant
Hi everyone,
I am a very newbie to DALTON, so right now I am having a project which is related to calculate the spinorbit coupling constants Hso between First Lowest Singlet and Triplet Excited States, calculated at B3LYP/631G(d)//M06. My molecule is BODIPY, you can check it at this paper: " Theoretical Determination of Electronic Spectra and Intersystem Spin−Orbit Coupling: The Case of IsoindoleBODIPY Dyes" (dx.doi.org/10.1021/ct500426h  J. Chem. Theory Comput. XXXX, XXX, XXX−XXX)
Can you help me to edit input file?
Thank you so much
I am a very newbie to DALTON, so right now I am having a project which is related to calculate the spinorbit coupling constants Hso between First Lowest Singlet and Triplet Excited States, calculated at B3LYP/631G(d)//M06. My molecule is BODIPY, you can check it at this paper: " Theoretical Determination of Electronic Spectra and Intersystem Spin−Orbit Coupling: The Case of IsoindoleBODIPY Dyes" (dx.doi.org/10.1021/ct500426h  J. Chem. Theory Comput. XXXX, XXX, XXX−XXX)
Can you help me to edit input file?
Thank you so much
 Attachments

 SPINORBIT_rsplrso_SOC_ISODOLINE.out
 (105.59 KiB) Downloaded 104 times

 SPINORBIT_rsplrso.dal
 (901 Bytes) Downloaded 113 times

 SOC_ISODOLINE.mol
 (2.22 KiB) Downloaded 110 times
Last edited by ndhieu92 on 28 Sep 2019, 05:48, edited 2 times in total.

 Posts: 379
 Joined: 27 Jun 2013, 18:44
 First name(s): Hans Jørgen
 Middle name(s): Aagaard
 Last name(s): Jensen
 Affiliation: Universith of Southern Denmark
 Country: Denmark
Re: Calculation of spin orbit coupling constant
I suggest that you email the authors of that paper and ask them to send you a copy of the relevant dalton input files.

 Posts: 31
 Joined: 04 Sep 2019, 07:51
 First name(s): Hieu
 Middle name(s): Dinh
 Last name(s): Nguyen
 Affiliation: Kunsan Univ
 Country: Korea, Republic of
Re: Calculation of spin orbit coupling constant
thank hjaaj for your comment, haha. That is a very good idea.

 Posts: 379
 Joined: 27 Jun 2013, 18:44
 First name(s): Hans Jørgen
 Middle name(s): Aagaard
 Last name(s): Jensen
 Affiliation: Universith of Southern Denmark
 Country: Denmark
Re: Calculation of spin orbit coupling constant
You have to look at the log file, there is no error message in the output file. One guess is that your disk ran full, the 2electron spinorbit integrals will use a lot of disk space.

 Posts: 280
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Calculation of spin orbit coupling constant
I have tried it using Dalton2016.2, and found the output is slightly different
...
The following oneelectron property integrals are calculated as requested:
 overlap integrals
 spatial spinorbit integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.001198145780
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Time used in ONEDRV is 1.21 seconds
Time used in HUCKEL is 0.49 seconds
Time used in OVERLAP is 0.14 seconds
Time used in POPOVLP is 0.29 seconds
Time used in DIPLEN is 0.17 seconds
Time used in QUADRUP is 0.33 seconds
Time used in KINENE is 0.27 seconds
Time used in SPNORB is 1.54 seconds
Time used in GABGEN is 1.11 seconds
Total CPU time used in HERMIT: 5.55 seconds
Total wall time used in HERMIT: 5.66 seconds
...,
but it seems the calculation can move on although it may me timeconsuming
...
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 316 electrons.
Iter Total energy Error norm Delta(E) SCF occupation

1 Screening settings (IFTHRS, JTDIIS, DIFDEN, times) 9 1 F 1.06D+03 1.06D+03
KS energy, electrons, error : 237.788968652152 315.9997450495 2.55D04
@ 1 1992.18063685 2.67D+01 1.99D+03 80 78
Virial theorem: V/T = 1.919707
@ MULPOP F _1 0.59; F _2 0.59; F _1 0.47; F _2 0.47; N _1 1.09; N _2 1.09; N _1 1.06; N _2 1.06; N _1 0.35; N _2 0.35;
@ C _1 0.46; C _2 0.46; C _1 0.06; C _2 0.06; C _1 0.85; C _2 0.85; C _1 3.60; C _2 3.60; C _1 0.91; C _2 0.91;
@ C _1 1.84; C _2 1.84; C _1 1.22; C _2 1.22; C _1 0.03; C _2 0.03; C _1 0.41; C _2 0.41; C _1 0.76; C _2 0.76;
1 Level shift: doubly occupied orbital energies shifted by 2.00D01
...
I have stopped the calculation for now.
...
The following oneelectron property integrals are calculated as requested:
 overlap integrals
 spatial spinorbit integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.001198145780
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Time used in ONEDRV is 1.21 seconds
Time used in HUCKEL is 0.49 seconds
Time used in OVERLAP is 0.14 seconds
Time used in POPOVLP is 0.29 seconds
Time used in DIPLEN is 0.17 seconds
Time used in QUADRUP is 0.33 seconds
Time used in KINENE is 0.27 seconds
Time used in SPNORB is 1.54 seconds
Time used in GABGEN is 1.11 seconds
Total CPU time used in HERMIT: 5.55 seconds
Total wall time used in HERMIT: 5.66 seconds
...,
but it seems the calculation can move on although it may me timeconsuming
...
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 316 electrons.
Iter Total energy Error norm Delta(E) SCF occupation

1 Screening settings (IFTHRS, JTDIIS, DIFDEN, times) 9 1 F 1.06D+03 1.06D+03
KS energy, electrons, error : 237.788968652152 315.9997450495 2.55D04
@ 1 1992.18063685 2.67D+01 1.99D+03 80 78
Virial theorem: V/T = 1.919707
@ MULPOP F _1 0.59; F _2 0.59; F _1 0.47; F _2 0.47; N _1 1.09; N _2 1.09; N _1 1.06; N _2 1.06; N _1 0.35; N _2 0.35;
@ C _1 0.46; C _2 0.46; C _1 0.06; C _2 0.06; C _1 0.85; C _2 0.85; C _1 3.60; C _2 3.60; C _1 0.91; C _2 0.91;
@ C _1 1.84; C _2 1.84; C _1 1.22; C _2 1.22; C _1 0.03; C _2 0.03; C _1 0.41; C _2 0.41; C _1 0.76; C _2 0.76;
1 Level shift: doubly occupied orbital energies shifted by 2.00D01
...
I have stopped the calculation for now.

 Posts: 31
 Joined: 04 Sep 2019, 07:51
 First name(s): Hieu
 Middle name(s): Dinh
 Last name(s): Nguyen
 Affiliation: Kunsan Univ
 Country: Korea, Republic of
Re: Calculation of spin orbit coupling constant
Hi xiongyan, I have no idea about 2016.2 ver, in my case, I run with Dalton 2018.2 ver, so I did not see this error.xiongyan21 wrote: ↑28 Sep 2019, 04:56I have tried it using Dalton2016.2, and found the output is slightly different
...
The following oneelectron property integrals are calculated as requested:
 overlap integrals
 spatial spinorbit integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.001198145780
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Time used in ONEDRV is 1.21 seconds
Time used in HUCKEL is 0.49 seconds
Time used in OVERLAP is 0.14 seconds
Time used in POPOVLP is 0.29 seconds
Time used in DIPLEN is 0.17 seconds
Time used in QUADRUP is 0.33 seconds
Time used in KINENE is 0.27 seconds
Time used in SPNORB is 1.54 seconds
Time used in GABGEN is 1.11 seconds
Total CPU time used in HERMIT: 5.55 seconds
Total wall time used in HERMIT: 5.66 seconds
...,
but it seems the calculation can move on although it may me timeconsuming
...
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 316 electrons.
Iter Total energy Error norm Delta(E) SCF occupation

1 Screening settings (IFTHRS, JTDIIS, DIFDEN, times) 9 1 F 1.06D+03 1.06D+03
KS energy, electrons, error : 237.788968652152 315.9997450495 2.55D04
@ 1 1992.18063685 2.67D+01 1.99D+03 80 78
Virial theorem: V/T = 1.919707
@ MULPOP F _1 0.59; F _2 0.59; F _1 0.47; F _2 0.47; N _1 1.09; N _2 1.09; N _1 1.06; N _2 1.06; N _1 0.35; N _2 0.35;
@ C _1 0.46; C _2 0.46; C _1 0.06; C _2 0.06; C _1 0.85; C _2 0.85; C _1 3.60; C _2 3.60; C _1 0.91; C _2 0.91;
@ C _1 1.84; C _2 1.84; C _1 1.22; C _2 1.22; C _1 0.03; C _2 0.03; C _1 0.41; C _2 0.41; C _1 0.76; C _2 0.76;
1 Level shift: doubly occupied orbital energies shifted by 2.00D01
...
I have stopped the calculation for now.

 Posts: 280
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Calculation of spin orbit coupling constant
I should recompile Dalton2018.2 when I am free, because I have upgraded Ubuntu.
Using Dalton2016.2, it seems the calculation can move on， but I am not sure wether it can finish.
Using Dalton2016.2, it seems the calculation can move on， but I am not sure wether it can finish.
Last edited by xiongyan21 on 02 Oct 2019, 00:13, edited 1 time in total.

 Posts: 31
 Joined: 04 Sep 2019, 07:51
 First name(s): Hieu
 Middle name(s): Dinh
 Last name(s): Nguyen
 Affiliation: Kunsan Univ
 Country: Korea, Republic of
Re: Calculation of spin orbit coupling constant
Really, in my case, I do not think it is error, i do not know when I try to run with the small molecule like methane, water, benzene,... everything is fine, however, with the big molecule like BODIPY (borondipyrromethene), it keeps repeating like the output I attached, no error occurred but the calculation can not keep moving on.xiongyan21 wrote: ↑28 Sep 2019, 06:06I should recompile Dalton2018.2 when I am free, because I have upgraded Ubuntu.
Using Dalton2016.2, it seems the calculation can move on without errors.
 magnus
 Posts: 523
 Joined: 27 Jun 2013, 16:32
 First name(s): Jógvan Magnus
 Middle name(s): Haugaard
 Last name(s): Olsen
 Affiliation: Aarhus University
 Country: Denmark
Re: Calculation of spin orbit coupling constant
Based on the warnings in the output file:
I'm guessing you do not want to use symmetry generators in your input which generate atoms in addition to those that you give in the input? If so remove "Generators=1 XY" from your molecule input file. Unfortunately, I don't know how to prepare the Dalton input file for what you want to calculate so I can't help with you with that part.
Min HX interatomic separation is 0.2935 Angstrom ( 0.5547 Bohr)
Min YX interatomic separation is 0.4151 Angstrom ( 0.7843 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 2 11
I'm guessing you do not want to use symmetry generators in your input which generate atoms in addition to those that you give in the input? If so remove "Generators=1 XY" from your molecule input file. Unfortunately, I don't know how to prepare the Dalton input file for what you want to calculate so I can't help with you with that part.

 Posts: 31
 Joined: 04 Sep 2019, 07:51
 First name(s): Hieu
 Middle name(s): Dinh
 Last name(s): Nguyen
 Affiliation: Kunsan Univ
 Country: Korea, Republic of
Re: Calculation of spin orbit coupling constant
Hi magnus,magnus wrote: ↑28 Sep 2019, 15:14Based on the warnings in the output file:Min HX interatomic separation is 0.2935 Angstrom ( 0.5547 Bohr)
Min YX interatomic separation is 0.4151 Angstrom ( 0.7843 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 2 11
I'm guessing you do not want to use symmetry generators in your input which generate atoms in addition to those that you give in the input? If so remove "Generators=1 XY" from your molecule input file. Unfortunately, I don't know how to prepare the Dalton input file for what you want to calculate so I can't help with you with that part.
Thank you so much for your comments. I will try to do that. Actually, my target is very simple, I need to get the value of spinorbit coupling constant value as reported in the paper I attached inside my post. Simply explain about my calculation is, I need to calculate spinorbit coupling constant value which will be used to evaluate for the efficiency of intersystem crossing (transition from excited singlet S1 to excited triplet T1)
As you can refer from this table of paper: https://drive.google.com/file/d/1S_WLY1 ... oItEs/view.

 Posts: 280
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Calculation of spin orbit coupling constant
Dear Dr. Olsen
I think you are correct, because I do not know whether the original input can produce the correct result, and the input should be prepared by a Dalton professional when he absolutely know the aims of the calculation. I am not interested in this calculation, discarded the log file, and will never try it forever.
Very Best Regards!
I think you are correct, because I do not know whether the original input can produce the correct result, and the input should be prepared by a Dalton professional when he absolutely know the aims of the calculation. I am not interested in this calculation, discarded the log file, and will never try it forever.
Very Best Regards!
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