自己总结的Dalton使用-磷光及其相关过程 - 计算化学公社

*****************************************
*** 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

复制代码