自己总结的Dalton使用-磷光及其相关过程

柒月小鱼 · 发表于 Post on 2019-7-9 22:37:46

这是我自己总结的Dalton使用-磷光及其相关过程大家有兴趣可以看看

胖鱼加加 · 发表于 Post on 2020-7-16 16:54:34

您好！我重复了您pdf文件中Sn和Tn的旋轨耦合计算，我想算的是TADF分子T1-S1之间的SOC，输入文件如下：

**DALTON INPUT
.RUN RESPONS
**WAVE FUNCTIONS
.DFT
B3LYP /在二次响应计算中目前只能使用 B3LYP,CAM-B3LYP
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONS
.TRPFLG
*QUADRATIC
.DOUBLE RESIUDE /激发态之间的计算
.PROPRT
X1SPNSCA
.PROPRT
Y1SPNSCA
.PROPRT
Z1SPNSCA
.ISPABC
1 0 1
.ROOTS
10
**END OF INPUT

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但是在out文件中我并没有找到关于Spin-orbit coupling constant 的任何相关词，想请教您，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

*****************************************
*** DFT response calculation (TD-DFT) ***
*****************************************
Linear response excitations for quadratic response
- symmetry of excitation operator 1 ( A )
- is the operator a triplet operator ? F
Perturbation symmetry. KSYMOP: 1
Perturbation spin symmetry.TRPLET: F
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 = 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

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cryolite · 发表于 Post on 2025-3-28 15:25:32

老师您好！看文档PDF中你有提及算的体系很大，我算的也是一个较大的体系，大概有80个原子，我用MPI版会出现这个报错，用mkl版就没有问题。但是mkl版算的非常非常慢。请问您用的是mpi版吗，有没有遇到过“Switched to ".FCKTRA" integral transformation, because MPI parallel and more than 255 basis functions”这个问题

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[Dalton] 自己总结的Dalton使用-磷光及其相关过程

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