计算化学公社

标题: 求助计算出的磷光发射能是负值 [打印本页]

作者
Author: qingqing11 时间: 2 hour ago
标题: 求助计算出的磷光发射能是负值
以下分别是计算T1发射能的输入,spin3-spin1的能量来算磷光发射能，但是算出来是负值，想问一下是调的活化空间的问题吗？在DFT级别算也是负值，现在换到CASSCF级别还是负值，有没有人遇到过这种情况，请问怎么解决的
>>> EXPORT MOLCAS_MOLDEN=ON
&GATEWAY
      coord = imt1.xyz
      Basis       = ANO-RCC-VDZP
      RICD
      group       =       nosym
END OF INPUT

&SEWARD
      DoAnalytical
END OF INPUT

&RASSCF
      nactel       = 12 0 0
      ras2 = 10
      charge  = 0
      symmetry= 1
      spin       = 3
      ciroot       = 10 10 1
      fileorb = obt1210_sa10_t1.RasOrb
END OF INPUT

&CASPT2
multi
10 1 2 3 4 5 6 7 8 9 10

ipea
0.00

imag
0.2
END OF INPUT
>>> COPY $Project.JobMix JOB001

&RASSI &END
Nrofjobiphs
1    10
1 2 3 4 5 6 7 8 9 10
Ejob

>>> EXPORT MOLCAS_MOLDEN=ON
&GATEWAY
      coord = imt1.xyz
      Basis       = ANO-RCC-VDZP
      RICD
      group       =       nosym
END OF INPUT

&SEWARD
      DoAnalytical
END OF INPUT

&RASSCF
      nactel       = 12 0 0
      ras2 = 10
      charge  = 0
      symmetry= 1
      spin       = 1
      ciroot       = 10 10 1
      fileorb = obt1210_sa10_t1.RasOrb
END OF INPUT

&CASPT2
multi
10 1 2 3 4 5 6 7 8 9 10

ipea
0.00

imag
0.2
END OF INPUT
>>> COPY $Project.JobMix JOB001

&RASSI &END
Nrofjobiphs
1    10
1 2 3 4 5 6 7 8 9 10
Ejob

欢迎光临计算化学公社 (http://bbs.keinsci.com/)