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标题: 求助漫游单三重态交叉点和二重态交叉点计算 [打印本页]

作者
Author: liurui 时间: 2024-4-25 02:03
标题: 求助漫游单三重态交叉点和二重态交叉点计算
各位老师，学生最近在使用molpro和openmolcas计算漫游过渡态，也就是单三重态交叉点和二重态交叉点，但是发现并未得到预期的结构，想问各位老师是否做过类似研究，遇到过这样问题，谢谢各位老师，非常感谢!!!
输入文件如下：
  ***,h2o ! 标题
memory,1000,m

basis=DZP ! 使用Pople基组

symmetry,nosym
geom={
C
C                1          B1
C                2          B2 1          A1
C                3          B3 2          A2 1          D1 0
C                4          B4 3          A3 2          D2 0
C                5          B5 4          A4 3          D3 0
N                1          B6 2          A5 3          D4 0
O                7          B7 1          A6 2          D5 0
O                7          B8 1          A7 2          D6 0
H                2          B9 1          A8 6          D7 0
H                3          B10 2          A9 1          D8 0
H                4          B11 3          A10 2          D9 0
H                5          B12 4          A11 3          D10 0
H                6          B13 5          A12 4          D11 0
}

B1          1.36414299
B2          1.41604059
B3          1.40987910
B4          1.37887550
B5          1.40106595
B6          2.30022702
B7          1.24193314
B8          1.24801740
B9          1.08458725
B10          1.07249720
B11          1.08000534
B12          1.09733350
B13          1.06097918
A1          118.53282244
A2          118.83129052
A3          120.81890306
A4          121.32179547
A5          129.17292778
A6          88.22554416
A7          67.43097183
A8          122.44873783
A9          120.79012705
A10       119.04002952
A11       120.32878077
A12       122.98773170
D1          0.87908826
D2          -5.30926173
D3          7.04904537
D4       -171.47871294
D5          -10.51424535
D6          94.30617238
D7       -177.41798150
D8          177.76196703
D9          178.83555453
D10       -175.97855322
D11       177.26317106

hf

{multi;occ,63;closed,53;
wf,116,0,0; !singlet state
wf,116,0,2; !triplet state
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1 !cpmcscf for gradient of singlet state
CPMCSCF,GRAD,1.1,spin=1,accu=1.0d-7,record=5100.1 !cpmcscf for gradient of triplet state
}

{Force
SAMC,5101.1             !state averaged gradient for singlet state
CONICAL,6100.1,NODC}    !save information for OPTCONICAL

{Force
SAMC,5100.1             !state averaged gradient for triplet state
CONICAL,6100.1,NODC}    !save information for OPTCONICAL

optg,startcmd=multi,gradient=1.d-6 !find singlet-triplet crossing point
openmolcas输入文件为：
&GATEWAY coord=14
nitrobenzene
C                -0.20342400 -0.09288600 0.09800890
C                0.00652330 -1.25722000 -0.58106000
C                0.18176000 -1.19926000 -1.98502000
C                0.15133900 0.05781950 -2.62266000
C                -0.15272200 1.20163000 -1.91517000
C                -0.29733800 1.17933000 -0.52176600
N                -0.26723700 0.27407100 2.36788000
O                -0.27435900 -0.95750100 2.52781000
O                0.86164500 0.48634000 1.87991000
H                0.03363930 -2.22232000 -0.08691810
H                0.38452400 -2.08796000 -2.55013000
H                0.30355300 0.10772200 -3.69072000
H                -0.23875900 2.16609000 -2.43146000
H                -0.48914600 2.05020000 0.05310090
basis = ANO-L-MB
Group = NoSym
Constraints
a = Ediff
Values
a = 0.000
End of constraints
>>> EXPORT MOLCAS_MAXITER=500
>>> Do while
&SEWARD
>>> If ( Iter = 1 ) <<<
&SCF
>>> EndIf <<<
&RASSCF
Nactel = 10
Ras2 = 10
Spin = 1
Inactive = 53
Charge= 0
CiRoot=2 2 1
Rlxroot=1
&ALASKA
PNEW
>>COPY $WorkDir/$Project.RunFile $WorkDir/RUNFILE2
&RASSCF
Nactel = 10
Ras2 = 10
Spin = 3
Inactive = 53
Charge= 0
CiRoot=2 2 1
Rlxroot=1
&ALASKA
PNEW
&SLAPAF
>>> EndDo

按照以上输入文件得到的结构为： O                -3.73180600 -1.06267661 -0.44598944 O                -2.37478070 0.05481752 -1.95480864 N                -2.98163186 -1.25972063 -1.50477837 C                -0.59666908 1.45860004 0.89783004 C                0.67972248 1.59332618 0.16332013 C                1.42114823 0.45906175 -0.29747015 H                2.41927461 0.58504925 -0.86568208 C                0.87507268 -0.88441502 -0.04675520 C                -0.37122725 -1.11193088 0.66248621 C                -1.06696227 0.09614574 1.13255599 H                -1.18498535 2.39317781 1.24288642 H                1.10956338 2.52896929 -0.02266064 H                1.37172408 -1.57533274 -0.87311513 H                -0.83803357 -2.10765946 0.66402040
以往文献中得到的结构为：
C                -0.20342400 -0.09288600 0.09800890 C                0.00652330 -1.25722000 -0.58106000 C                0.18176000 -1.19926000 -1.98502000 C                0.15133900 0.05781950 -2.62266000 C                -0.15272200 1.20163000 -1.91517000 C                -0.29733800 1.17933000 -0.52176600 N                -0.26723700 0.27407100 2.36788000 O                -0.27435900 -0.95750100 2.52781000 O                0.86164500 0.48634000 1.87991000 H                0.03363930 -2.22232000 -0.08691810 H                0.38452400 -2.08796000 -2.55013000 H                0.30355300 0.10772200 -3.69072000 H                -0.23875900 2.16609000 -2.43146000 H                -0.48914600 2.05020000 0.05310090

想请各位老师帮学生看一看想要找到漫游过渡态结构的输入文件是否需要什么特殊的设置呐？谢谢各位老师！！！！非常感谢！！！！！

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