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标题: 磷光光谱计算问题 [打印本页]

作者
Author: shanbei123 时间: 2018-2-7 12:26
标题: 磷光光谱计算问题
Dalton使用新手，想要计算Pt化合物的磷光光谱，不知道输入文件是否有错，求助
Charge=7.0 Atoms=4  Basis=6-31G*
N                3.63368100 0.59570400 -0.49900200
N                -2.49522600 0.31557400 0.00666200
N                -0.61039900 1.67363100 0.55602400
N                2.76001900 2.49330100 -1.07168800
Charge=8.0 Atoms=1  Basis=6-31G*
O                0.92308600 -3.21348900 0.55499400
Charge=1.0 Atoms=18  Basis=6-31G*
H                -1.01188500 -4.71618800 0.38173900
H                5.38366700 -3.58319600 0.42773200
H                3.07494000 -4.48565300 0.75302600

Charge=78.0 Atoms=1  Basis=lanl2dz_ecp ECP=lanl2dz_ecp
Pt                0.82864600 0.15051700 0.09750200

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
*QUADRATIC
.PHOSPHORESCENCE
.ROOTS
1
**END OF INPUT

作者
Author: bomsaude 时间: 2018-2-7 20:25
应该不对，参考beefly那个教程用了赝势后dal该怎么写

作者
Author: shanbei123 时间: 2018-3-4 21:22
请教一个问题，在Dalton的out文件里，为什么一个波长下有两个振子强度？
Phosphorescence transition rate from excited state no.  1
(Triplet->singlet transition, high-temperature limit)

Transition energy:  2.131 eV
or 581.752 nm

  Length gauge:
Partial rates (H_SO): X-polarization  9.1192    Transition moment : 9.414E-04
  Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): X-polarization  98373.    Transition moment : 9.777E-02
  Length gauge:
Partial rates (H_SO): Y-polarization 8.32487E-02 Transition moment : 8.994E-05
  Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): Y-polarization  523.59    Transition moment : 7.133E-03
  Length gauge:
Partial rates (H_SO): Z-polarization 0.83028    Transition moment : 2.840E-04
  Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): Z-polarization  11996.    Transition moment : 3.414E-02

  Phosphorescence - length gauge:
Oscillator strength (/2PI)    (H_SO) 8.101620E-09
Dipole strength [a.u.]       (H_SO) 9.749118E-07
Dipole strength E-40 [esu**2 cm**2]    6.298393E-02
Total transition rate       (H_SO) 3.344234E+00 s-1
Total phosphorescence lifetime (H_SO) 2.990222E-01 s

  Phosphorescence - length gauge / effective charge spin-orbit integrals:
Oscillator strength (/2PI)    (ECSO) 8.954806E-05
Dipole strength [a.u.]       (ECSO) 1.077580E-02
Dipole strength E-40 [esu**2 cm**2]    6.961680E+02
Total transition rate       (ECSO) 3.696417E+04 s-1
Total phosphorescence lifetime (ECSO) 2.705322E-05 s

作者
Author: sobereva 时间: 2018-3-16 05:15

shanbei123 发表于 2018-3-4 21:22
请教一个问题，在Dalton的out文件里，为什么一个波长下有两个振子强度？
Phosphorescence transition rat ...

不应该有两个
输入文件写得不恰当

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