如何计算轨道贡献

dcckin · 发表于 Post on 2017-5-17 21:14:36

各位老师，我想用orca和Multiwfn解决这么一个问题：Composition (as a Percentage), in Terms of V-d Orbitals of SOMO in V4+ complex，该如何处理呢。谢谢

plus · 发表于 Post on 2017-5-24 21:11:25

dcckin 发表于 2017-5-24 17:12
我加入largeprint出错，不加没问题，如下
10O 1s 0.8 0.2 0.0 0.0 ...

我跑了一下你的作业，也有问题，应该是bug，roks没有beta轨道，打印的时候出错了
这个体系的somo是123，看alpha的轨道系数就好了。

dcckin · 发表于 Post on 2017-5-24 17:12:40

plus 发表于 2017-5-23 09:02
!largeprint
可以看到MO的成分，类似gaussian的pop=full
18

我加入largeprint出错，不加没问题，如下
10O 1s             0.8    0.2    0.0    0.0    0.0    0.0
10O 2s             0.9    0.2    0.0    0.0    0.0    0.0
11O 1s             0.8    0.2    0.0    0.0    0.0    0.0
11O 2s             0.9    0.2    0.0    0.0    0.0    0.0

SPIN DOWN
                  0       1       2       3       4       5

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 3  c:\orca\orca_scf_mpi.exe c114.gbw b
RETURN CODE : -1073741819
ABORTING THE RUN

输入文件如下
! ROKS B3P86 6-311G TightSCF SOMF(1X) Pal3 largeprint
%geom

optimizeHydrogens true # do not constrain any hydrogen position

end

%scf

maxiter 500


end

* xyz -1 2


O                6.92972986 6.84678195 1.65175366
O                4.88170357 6.84678195 4.71093379
O                7.04699273 9.60656770 1.87572026
O                4.76444071 9.60656770 4.48696719
Cu                4.60156038 8.12024666 3.21506597
Cu                7.20987305 8.12024666 3.14762148
O                4.82061231 9.40453785 1.71283546
O                6.99082112 9.40453785 4.64985199
O                4.71223656 6.63508560 1.94189221
O                7.09919687 6.63508560 4.42079524
O                2.47811710 8.31415665 3.28950941
O                9.33331633 8.31415665 3.07317804
C                5.80675640 6.34315730 1.36925034
C                6.00467703 6.34315730 4.99343712
N                1.76057094 6.47752165 2.22312300
N                10.05086249 6.47752165 4.13956446
H                2.57806538 6.22619265 2.01697192
H                9.23336805 6.22619265 4.34571553
H                1.07403237 5.98743010 1.97243311
H                10.73740106 5.98743010 4.39025434
C                1.56446028 7.58240260 2.90647563
C                10.24697315 7.58240260 3.45621183
C                5.75049041 5.29820865 0.28250332
C                6.06094302 5.29820865 6.08018413
H                5.17309009 4.46308566 0.62025836
H                6.13791387 4.40985730 5.67424467
H                6.83784548 5.46447245 6.65282600
H                5.24363101 5.34267455 6.61719495
C                0.13372473 7.97486250 3.20552194
C                11.67770870 7.97486250 3.15716552
H                -0.08120291 8.81101475 2.74231829
H                11.89263634 8.81101475 3.62036916
H                -0.47115885 7.26630805 2.89884040
H                12.28259228 7.26630805 3.46384705
H                0.02434543 8.10052700 4.17137790
H                11.78708800 8.10052700 2.19130956
C                5.91867537 9.91106245 1.36288765
C                5.89275806 9.91106245 4.99979980
C                5.91181686 10.93861140 0.27359556
C                5.89961657 10.93861140 6.08909189
H                4.97709986 11.45933993 0.28037232
H                6.75546457 11.41516985 6.08272921
H                6.70878995 11.63421571 0.43443255
H                5.17015113 11.57563375 5.94275008
H                5.77920147 10.49685235 6.95568993
H                5.29567042 5.71632105 -0.59112176
H                6.74280514 4.97410901 0.04761844
H                6.04466014 10.45649454 -0.67235158
*
%eprnmr gTensor 1 # do the g-tensor
Ori -3 # choice of origin
Nuclei = all Cu { aiso, adip }
end

dcckin · 发表于 Post on 2017-5-24 17:11:18

plus 发表于 2017-5-23 09:02
!largeprint
可以看到MO的成分，类似gaussian的pop=full
18

我加入largeprint后出错：
显示如下

10O 1s             0.8    0.2    0.0    0.0    0.0    0.0
10O 2s             0.9    0.2    0.0    0.0    0.0    0.0
11O 1s             0.8    0.2    0.0    0.0    0.0    0.0
11O 2s             0.9    0.2    0.0    0.0    0.0    0.0

SPIN DOWN
                  0       1       2       3       4       5

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 3  c:\orca\orca_scf_mpi.exe c114.gbw b
RETURN CODE : -1073741819
ABORTING THE RUN

这是我的输入文件

! ROKS B3P86 6-311G TightSCF SOMF(1X) Pal3 largeprint
%geom

optimizeHydrogens true # do not constrain any hydrogen position

end

%scf

maxiter 500


end

* xyz -1 2


O                6.92972986 6.84678195 1.65175366
O                4.88170357 6.84678195 4.71093379
O                7.04699273 9.60656770 1.87572026
O                4.76444071 9.60656770 4.48696719
Cu                4.60156038 8.12024666 3.21506597
Cu                7.20987305 8.12024666 3.14762148
O                4.82061231 9.40453785 1.71283546
O                6.99082112 9.40453785 4.64985199
O                4.71223656 6.63508560 1.94189221
O                7.09919687 6.63508560 4.42079524
O                2.47811710 8.31415665 3.28950941
O                9.33331633 8.31415665 3.07317804
C                5.80675640 6.34315730 1.36925034
C                6.00467703 6.34315730 4.99343712
N                1.76057094 6.47752165 2.22312300
N                10.05086249 6.47752165 4.13956446
H                2.57806538 6.22619265 2.01697192
H                9.23336805 6.22619265 4.34571553
H                1.07403237 5.98743010 1.97243311
H                10.73740106 5.98743010 4.39025434
C                1.56446028 7.58240260 2.90647563
C                10.24697315 7.58240260 3.45621183
C                5.75049041 5.29820865 0.28250332
C                6.06094302 5.29820865 6.08018413
H                5.17309009 4.46308566 0.62025836
H                6.13791387 4.40985730 5.67424467
H                6.83784548 5.46447245 6.65282600
H                5.24363101 5.34267455 6.61719495
C                0.13372473 7.97486250 3.20552194
C                11.67770870 7.97486250 3.15716552
H                -0.08120291 8.81101475 2.74231829
H                11.89263634 8.81101475 3.62036916
H                -0.47115885 7.26630805 2.89884040
H                12.28259228 7.26630805 3.46384705
H                0.02434543 8.10052700 4.17137790
H                11.78708800 8.10052700 2.19130956
C                5.91867537 9.91106245 1.36288765
C                5.89275806 9.91106245 4.99979980
C                5.91181686 10.93861140 0.27359556
C                5.89961657 10.93861140 6.08909189
H                4.97709986 11.45933993 0.28037232
H                6.75546457 11.41516985 6.08272921
H                6.70878995 11.63421571 0.43443255
H                5.17015113 11.57563375 5.94275008
H                5.77920147 10.49685235 6.95568993
H                5.29567042 5.71632105 -0.59112176
H                6.74280514 4.97410901 0.04761844
H                6.04466014 10.45649454 -0.67235158
*
%eprnmr gTensor 1 # do the g-tensor
Ori -3 # choice of origin
Nuclei = all Cu { aiso, adip }
end

dcckin · 发表于 Post on 2017-5-24 17:11:16

plus 发表于 2017-5-23 09:02
!largeprint
可以看到MO的成分，类似gaussian的pop=full
18

我加入largeprint后出错：
显示如下

10O 1s             0.8    0.2    0.0    0.0    0.0    0.0
10O 2s             0.9    0.2    0.0    0.0    0.0    0.0
11O 1s             0.8    0.2    0.0    0.0    0.0    0.0
11O 2s             0.9    0.2    0.0    0.0    0.0    0.0

SPIN DOWN
                  0       1       2       3       4       5

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 3  c:\orca\orca_scf_mpi.exe c114.gbw b
RETURN CODE : -1073741819
ABORTING THE RUN

这是我的输入文件

! ROKS B3P86 6-311G TightSCF SOMF(1X) Pal3 largeprint
%geom

optimizeHydrogens true # do not constrain any hydrogen position

end

%scf

maxiter 500


end

* xyz -1 2


O                6.92972986 6.84678195 1.65175366
O                4.88170357 6.84678195 4.71093379
O                7.04699273 9.60656770 1.87572026
O                4.76444071 9.60656770 4.48696719
Cu                4.60156038 8.12024666 3.21506597
Cu                7.20987305 8.12024666 3.14762148
O                4.82061231 9.40453785 1.71283546
O                6.99082112 9.40453785 4.64985199
O                4.71223656 6.63508560 1.94189221
O                7.09919687 6.63508560 4.42079524
O                2.47811710 8.31415665 3.28950941
O                9.33331633 8.31415665 3.07317804
C                5.80675640 6.34315730 1.36925034
C                6.00467703 6.34315730 4.99343712
N                1.76057094 6.47752165 2.22312300
N                10.05086249 6.47752165 4.13956446
H                2.57806538 6.22619265 2.01697192
H                9.23336805 6.22619265 4.34571553
H                1.07403237 5.98743010 1.97243311
H                10.73740106 5.98743010 4.39025434
C                1.56446028 7.58240260 2.90647563
C                10.24697315 7.58240260 3.45621183
C                5.75049041 5.29820865 0.28250332
C                6.06094302 5.29820865 6.08018413
H                5.17309009 4.46308566 0.62025836
H                6.13791387 4.40985730 5.67424467
H                6.83784548 5.46447245 6.65282600
H                5.24363101 5.34267455 6.61719495
C                0.13372473 7.97486250 3.20552194
C                11.67770870 7.97486250 3.15716552
H                -0.08120291 8.81101475 2.74231829
H                11.89263634 8.81101475 3.62036916
H                -0.47115885 7.26630805 2.89884040
H                12.28259228 7.26630805 3.46384705
H                0.02434543 8.10052700 4.17137790
H                11.78708800 8.10052700 2.19130956
C                5.91867537 9.91106245 1.36288765
C                5.89275806 9.91106245 4.99979980
C                5.91181686 10.93861140 0.27359556
C                5.89961657 10.93861140 6.08909189
H                4.97709986 11.45933993 0.28037232
H                6.75546457 11.41516985 6.08272921
H                6.70878995 11.63421571 0.43443255
H                5.17015113 11.57563375 5.94275008
H                5.77920147 10.49685235 6.95568993
H                5.29567042 5.71632105 -0.59112176
H                6.74280514 4.97410901 0.04761844
H                6.04466014 10.45649454 -0.67235158
*
%eprnmr gTensor 1 # do the g-tensor
Ori -3 # choice of origin
Nuclei = all Cu { aiso, adip }
end

sobereva · 发表于 Post on 2017-5-23 13:41:03

plus 发表于 2017-5-23 09:02
!largeprint
可以看到MO的成分，类似gaussian的pop=full
18

这个是展开系数不是成份

plus · 发表于 Post on 2017-5-23 09:02:50

本帖最后由 plus 于 2017-5-23 09:12 编辑

!largeprint
可以看到MO的成分，类似gaussian的pop=full
                  18
               -0.34422
               2.00000
               --------
0C 1s       -0.001227
0C 2s       -0.002777
0C 3s       0.004583
0C 4s       0.008890
0C 5s       -0.008973
0C 1pz    -0.000020
0C 1px    -0.086096
0C 1py       0.166723
0C 2pz    -0.000002
0C 2px    -0.055692
0C 2py       0.109158
0C 3pz    -0.000006
0C 3px    -0.023643
0C 3py       0.059698
0C 1dz2    -0.000348
0C 1dxz    0.000010
0C 1dyz    -0.000002
0C 1dx2y2 -0.003171
0C 1dxy    -0.012968

sobereva · 发表于 Post on 2017-5-22 14:41:04

dcckin 发表于 2017-5-22 10:30
谢谢，sob老师，我现在已用开壳重新算了。另外，我用orca计算UV吸收谱，用TDDFT后的gbw文件转化为Molden ...

molden不含有绘制光谱所需的信息，没法用来绘制光谱
绘制光谱支持的文件类型在手册3.13.2节说明了

dcckin · 发表于 Post on 2017-5-22 10:30:40

sobereva 发表于 2017-5-18 19:53
你这是非限制性计算，没法说哪个是SOMO。SOMO是对于RO波函数而言的
你这体系也没有V啊

谢谢，sob老师，我现在已用开壳重新算了。另外，我用orca计算UV吸收谱，用TDDFT后的gbw文件转化为Molden文件，再用Multiwfn打开后后闪退，不知为何，请您帮我看一下。

sobereva · 发表于 Post on 2017-5-18 19:53:17

你这是非限制性计算，没法说哪个是SOMO。SOMO是对于RO波函数而言的
你这体系也没有V啊

载入文件后，选择8然后选3，然后输入轨道编号，然后就从输出中找类似这段
Composition of each shell, threshold of absolute value:  > 0.500000%
Shell    4 Type: P in atom 1(O ) :    3.81850%
Shell    5 Type: P in atom 1(O ) :    2.03063%
Shell 10 Type: P in atom 2(O ) :    3.81954%
Shell 11 Type: P in atom 2(O ) :    2.03164%
Shell 16 Type: P in atom 3(O ) :    5.73096%
Shell 17 Type: P in atom 3(O ) :    3.11217%
Shell 22 Type: P in atom 4(O ) :    5.73319%
Shell 23 Type: P in atom 4(O ) :    3.11213%
Shell 34 Type: D in atom 5(Cu) :    7.25406%
Shell 35 Type: D in atom 5(Cu) :    2.05588%
Shell 47 Type: D in atom 6(Cu) :    7.25375%
Shell 48 Type: D in atom 6(Cu) :    2.05578%
Shell 54 Type: P in atom 7(O ) :    5.02777%
...

从中可知Cu5的d轨道贡献是7.25406%+2.05588%

dcckin · 发表于 Post on 2017-5-18 16:11:22

sobereva 发表于 2017-5-17 22:42
用ORCA产生.molden文件，具体做法在Multiwfn手册第四章开头就有。然后将之载入到Multiwfn里，按照Multiwfn ...

so老师，按照您的说的，我multwfn得到了结果，但我不知道哪个是您说的基函数的贡献，我把文件上传了，帮我看一下可以吗

sobereva · 发表于 Post on 2017-5-17 22:42:45

用ORCA产生.molden文件，具体做法在Multiwfn手册第四章开头就有。然后将之载入到Multiwfn里，按照Multiwfn手册4.8.1节的例子计算SOMO轨道的成份，一般用SCPA方法即可，把基函数的贡献当中的D型基函数的贡献加和即可。

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[ORCA] 如何计算轨道贡献

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