dalton算T1-S1的旋轨耦合矩阵元的输入文件求助

胖鱼加加

各位老师，大家好！

本人最近做的计算(TADF结构的计算)需要用到T1-S0态和T1-S1态的旋轨耦合矩阵元，用sob老师的pysoc计算过一批结构的SOC，但是结果并不是很理想。组内有现成的dalton2016，无奈dalton门槛太高，对于T1-S1态的SOC计算如何设置实在是搞不懂，以下为计算T1-S0态SOC的dalton输入文件，请教各位老师，输入文件如何修改才能算T1-S1态的SOC？谢谢！


[dalton]$ cat soc.dal
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONSE
.TRPFLG
*LINEAR
.SINGLE RESIDUE
.PROPRT
X1SPNSCA
.PROPRT
Y1SPNSCA
.PROPRT
Z1SPNSCA
.ISPABC
0 1 1
.ROOTS
1
**END OF INPUT

让你变成回忆

用ORCA呀，有现成的教程

胖鱼加加

让你变成回忆 发表于 2020-7-15 11:07
用ORCA呀，有现成的教程

正在研究orca,但是还是想用dalton算一下，对比一下结果

tiandikuoyuan

参考：http://bbs.keinsci.com/thread-13848-1-1.html

1. **DALTON INPUT
   
2. .RUN RESPONS
   
3. **WAVE FUNCTIONS
   
4. .DFT
   
5. B3LYP                                 /在二次响应计算中目前只能使用 B3LYP,CAM-B3LYP
   
6. *SCF INPUT
   
7. .MAX DIIS ITERATIONS
   
8. 300
   
9. **RESPONS                             
   
10. .TRPFLG
    
11. *QUADRATIC
    
12. .DOUBLE RESIUDE                      /激发态之间的计算
    
13. .PROPRT
    
14. X1SPNSCA
    
15. .PROPRT
    
16. Y1SPNSCA
    
17. .PROPRT
    
18. Z1SPNSCA
    
19. .ISPABC
    
20. 1 0 1
    
21. .ROOTS
    
22. 10
    
23. **END OF INPUT

复制代码

sobereva

如置顶的新社员必读贴和论坛首页的公告栏所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并反映出帖子具体内容，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题“dalton算T1-S1的旋轨耦合矩阵元”改了，以后务必注意，下次将扣分处理

胖鱼加加

tiandikuoyuan 发表于 2020-7-15 13:40
参考：http://bbs.keinsci.com/thread-13848-1-1.html

谢谢您提供的输入文件，我用此输入文件计算了一下，out文件中没有找到Spin-orbit coupling constant
请问我应该找什么关键词才能找到SOC？
以下附上out文件的末尾部分

--- EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) ---

Operator symmetry = 1  ( A  ); triplet =   F


*** THE REQUESTED    1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space:   16)
RSP solution vector no.    1; norm of residual   5.93D-04

*** RSPCTL MICROITERATIONS CONVERGED

@ QRPPVE: SINGLET EXCITATION VECTOR    1    SYMMETRY    1  ( A  )
@ Singlet excitation energy  1.019499D-01


Linear response excitations for quadratic response
- symmetry of excitation operator    1  ( A  )
- is the operator a triplet operator ?     T


Perturbation symmetry.     KSYMOP:       1
Perturbation spin symmetry.TRPLET:       T
Orbital variables.         KZWOPT:   65897
Configuration variables.   KZCONF:       0
Total number of variables. KZVAR :   65897



--- EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) ---

Operator symmetry = 1  ( A  ); triplet =   T


*** THE REQUESTED    1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space:   16)
RSP solution vector no.    1; norm of residual   6.31D-04

*** RSPCTL MICROITERATIONS CONVERGED

@ QRPPVE: TRIPLET EXCITATION VECTOR    1    SYMMETRY    1  ( A  )
@ Triplet excitation energy  8.928931D-02


Linear response calculations for quadratic response
- triplet property operator of symmetry    1  ( A  )


Perturbation symmetry.     KSYMOP:       1
Perturbation spin symmetry.TRPLET:       T
Orbital variables.         KZWOPT:   65897
Configuration variables.   KZCONF:       0
Total number of variables. KZVAR :   65897


QRTRVE -- linear response calculation for symmetry  1
QRTRVE -- operator label : X1SPNSCA
QRTRVE -- frequencies : -0.012661



---  SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES ---

Operator symmetry = 1  ( A  ); triplet =   T


*** THE REQUESTED    1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space:    6)
RSP solution vector no.    1; norm of residual   4.27D-04

*** RSPCTL MICROITERATIONS CONVERGED


QRTRVE -- linear response calculation for symmetry  1
QRTRVE -- operator label : Y1SPNSCA
QRTRVE -- frequencies : -0.012661



---  SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES ---

Operator symmetry = 1  ( A  ); triplet =   T


*** THE REQUESTED    1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space:    8)
RSP solution vector no.    1; norm of residual   9.51D-05

*** RSPCTL MICROITERATIONS CONVERGED


QRTRVE -- linear response calculation for symmetry  1
QRTRVE -- operator label : Z1SPNSCA
QRTRVE -- frequencies : -0.012661



---  SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES ---

Operator symmetry = 1  ( A  ); triplet =   T


*** THE REQUESTED    1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space:    8)
RSP solution vector no.    1; norm of residual   7.94D-05

*** RSPCTL MICROITERATIONS CONVERGED
DFT-QR computed in a linearly-scaling fashion.



@ 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:   0.10194995   0.08928931  -0.00000075


@ 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:   0.10194995   0.08928931   0.00000125


@ 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:   0.10194995   0.08928931   0.00000056

  Total CPU  time used in RESPONSE: 27 minutes 37 seconds
  Total wall time used in RESPONSE: 27 minutes 41 seconds


                   .-------------------------------------------.
                   | End of Dynamic Property Section (RESPONS) |
                   `-------------------------------------------'

  Total CPU  time used in DALTON: 42 minutes 37 seconds
  Total wall time used in DALTON: 42 minutes 48 seconds


     Date and time (Linux)  : Thu Jul 16 14:07:20 2020
     Host name              : cn174                                   

天天121

tiandikuoyuan 发表于 2020-7-15 13:40
参考：http://bbs.keinsci.com/thread-13848-1-1.html

老师这个ISPABC下面的101是什么意思呢？还有roots为什么要0个态那么多呢？