简单量子化学问题答疑专帖（旧版，已关帖）

iiiDonghae · 发表于 Post on 2021-8-11 09:42:18

sobereva 发表于 2021-8-11 02:43
可以。直接写ROCCSD(T)

好的感谢老师

qcn1211 · 发表于 Post on 2021-8-11 18:12:58

计算所有H-H的自旋耦合，readatoms关键词如何使用？计算指定几个不同位置H的自旋耦合，readatoms关键词如何使用？

wzkchem5 · 发表于 Post on 2021-8-11 19:14:08

qcn1211 发表于 2021-8-11 11:45
我从BSE数据库拷pcJ-4基组，但提交失败，请问哪里出了问题?

给出完整报错信息。另外输入文件最好上传附件而非上传图片，方便别人重复你的计算

qcn1211 · 发表于 Post on 2021-8-11 19:44:38

%mem=1GB
%nprocshared=2
#p b3lyp/gen NMR=spinspin

M0001

0 1
C                -2.11266900 0.79242000 -0.00002400
C                -2.34968500 -0.60930500 -0.00003500
C                -1.28755100 -1.49630600 -0.00001400
C                0.01720600 -0.98916400 0.00001400
C                0.26615300 0.39338300 0.00003000
C                -0.82935200 1.28288900 0.00000000
O                1.02787500 -1.90159100 0.00006500
C                2.32129500 -1.47261500 0.00013300
C                2.65888800 -0.16360700 0.00007900
C                1.63382600 0.87945600 0.00012700
O                -3.25868300 1.55151500 -0.00006700
O                -3.62186000 -1.07173100 -0.00005400
O                1.98265700 2.07097500 0.00017000
O                3.93861500 0.27128000 -0.00028400
H                -1.46483200 -2.56499500 -0.00000600
H                -0.61900800 2.34873100 -0.00000800
H                3.02493900 -2.29397000 0.00001200
H                -3.02788200 2.49268600 0.00017700
H                -4.21492000 -0.29952200 -0.00002400
H                3.84420000 1.25058400 -0.00065500

H S
   0.615934E+05          0.244505E-02
   0.307967E+04          0.627056E-01
   0.461515E+03          0.500000E+00
H S
   0.105058E+03          0.328934E-01
   0.297641E+02          0.138730E+00
   0.971826E+01          0.500000E+00
H S
   0.351795E+01          1.0000000
H S
   0.137696E+01          1.0000000
H S
   0.568306E+00          1.0000000
H S
   0.243407E+00          1.0000000
H S
   0.105053E+00          1.0000000
H S
   0.441983E-01          1.0000000
H P
   0.1800000000E+03    1.0000000
H P
   0.3000000000E+02    1.0000000
H P
   0.6600000000E+01    1.0000000
H P
   0.2100000000E+01    1.0000000
H P
   0.9500000000E+00    1.0000000
H P
   0.4500000000E+00    1.0000000
H P
   0.1500000000E+00    1.0000000
H D
   0.1260000000E+02    1.0000000
H D
   0.2100000000E+01    1.0000000
H D
   0.7000000000E+00    1.0000000
H D
   0.3000000000E+00    1.0000000
H F
   0.2500000000E+01    1.0000000
H F
   0.9000000000E+00    1.0000000
H G
   0.3200000000E+01    1.0000000

C S
   0.105555E+08          0.303871E-04
   0.527777E+06          0.778910E-03
   0.791055E+05          0.621085E-02
   0.180064E+05          0.325489E-01
   0.510083E+04          0.137595E+00
   0.166465E+04          0.500000E+00
C S
   0.601664E+03          0.263618E-01
   0.235397E+03          0.782935E-01
   0.982634E+02          0.206827E+00
   0.432689E+02          0.500000E+00
C S
   0.198583E+02          1.0000000
C S
   0.956918E+01          1.0000000
C S
   0.493732E+01          1.0000000
C S
   0.266874E+01          1.0000000
C S
   0.146739E+01          1.0000000
C S
   0.638634E+00          1.0000000
C S
   0.302399E+00          1.0000000
C S
   0.141161E+00          1.0000000
C S
   0.637490E-01          1.0000000
C P
   0.248433E+04          0.270041E-02
   0.382205E+03          0.561363E-01
   0.904894E+02          0.500000E+00
C P
   0.288706E+02          0.121204E+00
   0.103854E+02          0.500000E+00
C P
   0.449718E+01          1.0000000
C P
   0.202740E+01          1.0000000
C P
   0.951542E+00          1.0000000
C P
   0.448145E+00          1.0000000
C P
   0.207211E+00          1.0000000
C P
   0.948698E-01          1.0000000
C P
   0.408427E-01          1.0000000
C D
   0.1260000000E+03    1.0000000
C D
   0.8400000000E+01    1.0000000
C D
   0.3000000000E+01    1.0000000
C D
   0.1200000000E+01    1.0000000
C D
   0.5500000000E+00    1.0000000
C D
   0.2500000000E+00    1.0000000
C D
   0.1000000000E+00    1.0000000
C F
   0.7350000000E+01    1.0000000
C F
   0.2100000000E+01    1.0000000
C F
   0.9000000000E+00    1.0000000
C F
   0.4000000000E+00    1.0000000
C G
   0.2100000000E+01    1.0000000
C G
   0.9000000000E+00    1.0000000
C H
   0.1850000000E+01    1.0000000

O S
   0.251945E+08          0.310467E-04
   0.125972E+07          0.791480E-03
   0.190112E+06          0.625795E-02
   0.434490E+05          0.326529E-01
   0.123423E+05          0.137695E+00
   0.403498E+04          0.500000E+00
O S
   0.145968E+04          0.248336E-01
   0.570656E+03          0.740005E-01
   0.237504E+03          0.200929E+00
   0.104112E+03          0.500000E+00
O S
   0.475812E+02          1.0000000
O S
   0.225461E+02          1.0000000
O S
   0.110926E+02          1.0000000
O S
   0.554090E+01          1.0000000
O S
   0.277940E+01          1.0000000
O S
   0.128368E+01          1.0000000
O S
   0.596489E+00          1.0000000
O S
   0.270565E+00          1.0000000
O S
   0.120280E+00          1.0000000
O P
   0.460594E+04          0.269912E-02
   0.708607E+03          0.556313E-01
   0.167862E+03          0.500000E+00
O P
   0.539666E+02          0.120106E+00
   0.198074E+02          0.500000E+00
O P
   0.838324E+01          1.0000000
O P
   0.374473E+01          1.0000000
O P
   0.173216E+01          1.0000000
O P
   0.799773E+00          1.0000000
O P
   0.363229E+00          1.0000000
O P
   0.159633E+00          1.0000000
O P
   0.656642E-01          1.0000000
O D
   0.2730000000E+03    1.0000000
O D
   0.1820000000E+02    1.0000000
O D
   0.6000000000E+01    1.0000000
O D
   0.2400000000E+01    1.0000000
O D
   0.1100000000E+01    1.0000000
O D
   0.5000000000E+00    1.0000000
O D
   0.2000000000E+00    1.0000000
O F
   0.9100000000E+01    1.0000000
O F
   0.2600000000E+01    1.0000000
O F
   0.1150000000E+01    1.0000000
O F
   0.5000000000E+00    1.0000000
O G
   0.3050000000E+01    1.0000000
O G
   0.1300000000E+01    1.0000000
O H
   0.2050000000E+01    1.0000000
我从BSE数据库拷pcJ-4基组，但提交失败，请问这个文件哪里出了问题?

sobereva · 发表于 Post on 2021-8-11 21:45:56

qcn1211 发表于 2021-8-11 19:44
%mem=1GB
%nprocshared=2
#p b3lyp/gen NMR=spinspin

格式明显不对。仔细看
详解Gaussian中混合基组、自定义基组和赝势基组的输入
http://sobereva.com/60

sobereva · 发表于 Post on 2021-8-11 21:47:37

qcn1211 发表于 2021-8-11 18:12
计算所有H-H的自旋耦合，readatoms关键词如何使用？计算指定几个不同位置H的自旋耦合，readatoms关键词如何 ...

例子。只计算3,6,7,8之间的J
%chk=C:\ethane.chk
# b3lyp/gen nmr(readatoms,spinspin)

b3lyp/6-311G** opted

0 1
C                0.00000000 0.00000000 0.76530700
H                -0.50911500 0.88219900 1.16370900
H                1.01856400 -0.00019300 1.16370900
H                -0.50944900 -0.88200600 1.16370900
C                0.00000000 0.00000000 -0.76530700
H                0.50944900 -0.88200600 -1.16370900
H                -1.01856400 -0.00019300 -1.16370900
H                0.50911500 0.88219900 -1.16370900

H    0
S 3 1.00
   68.1600000             0.25500000E-02
   10.2465000             0.19380000E-01
   2.3464800             0.92800000E-01
S 1 1.00
   0.67332000          1.0000000
S 1 1.00
   0.22466000          1.0000000
S 1 1.00
   0.08221700          1.0000000
P 1 1.00
   0.3300000             1.0000000
P 1 1.00
   1.3000000             1.0000000
****
C    0
S 5 1.00
  16371.0740000             0.22641833E-03
2426.9925000             0.17844680E-02
544.5441800             0.94901567E-02
150.8048700             0.39660515E-01
   47.7081430             0.13134026
S 1 1.00
   16.4572410             1.0000000
S 1 1.00
   6.0845578             1.0000000
S 1 1.00
   2.3824631             1.0000000
S 1 1.00
   0.6619866             1.0000000
S 1 1.00
   0.24698997          1.0000000
S 1 1.00
   0.0949873             1.0000000
P 2 1.00
   40.7904230             0.40969752E-02
   9.5034633             0.27584766E-01
P 1 1.00
   2.9408357             1.0000000
P 1 1.00
   1.0751115             1.0000000
P 1 1.00
   0.4267024             1.0000000
P 1 1.00
   0.17481926          1.0000000
P 1 1.00
   0.07113054          1.0000000
D 1 1.00
   0.3500000             1.0000000
D 1 1.00
   1.4000000             1.0000000
****

3 6-8

qcn1211 · 发表于 Post on 2021-8-11 22:18:43

谢谢社长指点

qcn1211 · 发表于 Post on 2021-8-12 00:12:33

6-31G(d,p)u+1s是什么基组？高斯内置还是自定义基组？

qcn1211 · 发表于 Post on 2021-8-12 00:20:20

pcJ-1和PCJ-1_2006有什么区别？还是一样？

wzkchem5 · 发表于 Post on 2021-8-12 01:39:28

qcn1211 发表于 2021-8-11 17:20
pcJ-1和PCJ-1_2006有什么区别？还是一样？

把基组定义打印出来就知道了

sobereva · 发表于 Post on 2021-8-12 01:52:55

qcn1211 发表于 2021-8-12 00:12
6-31G(d,p)u+1s是什么基组？高斯内置还是自定义基组？

不要用这种非主流的
哪篇文章看到的就看哪篇文章里引的原文，如果没写清楚，直接问作者

sobereva · 发表于 Post on 2021-8-12 01:53:40

qcn1211 发表于 2021-8-12 00:20
pcJ-1和PCJ-1_2006有什么区别？还是一样？

看基组定义，如果发现相同，就是别称；如果不同，就是不同版本

心向暖阳 · 发表于 Post on 2021-8-12 20:58:52

请问老师我使用Multiwfn将Gaussian的oniom高层的的波函数导出计算mayer键级时，最后一个原子的键级很奇怪，可以怎么修改一下么
# 1:       1(C ) 18(H ) 0.94907764
# 2:       1(C ) 19(H ) 0.97071891
# 3:       1(C ) 20(H ) 0.95173992
# 4:       1(C ) 33(O ) 0.92852733
# 5:       1(C ) 1755(F ) 12.39800750
# 6:       2(C ) 3(C ) 1.39691470
# 7:       2(C ) 5(C ) 0.06807628
# 8:       2(C ) 8(C ) 1.43620140
# 9:       2(C ) 21(H ) 0.96834719
# 10:       2(C ) 1755(F ) 12.26636581
# 11:       3(C ) 4(C ) 1.44597995
# 12:       3(C ) 15(C ) 0.07121987
# 13:       3(C ) 22(H ) 0.96420045
# 14:       3(C ) 1755(F ) 12.24346542
# 15:       4(C ) 5(C ) 1.37984767
# 16:       4(C ) 8(C ) 0.09637121
# 17:       4(C ) 23(H ) 0.97162707
# 18:       4(C ) 1755(F ) 12.21918547
# 19:       5(C ) 15(C ) 1.28923174
# 20:       5(C ) 35(O ) 1.01351478
# 21:       5(C ) 37(N ) 0.06378304
# 22:       5(C ) 1755(F ) 11.87201656
# 23:       6(C ) 7(C ) 1.31927752
# 24:       6(C ) 9(C ) 1.50784616
# 25:       6(C ) 16(C ) 0.05258885
# 26:       6(C ) 24(H ) 0.96527157
# 27:       6(C ) 1755(F ) 12.23322612
# 28:       7(C ) 11(C ) 1.33507816
# 29:       7(C ) 14(C ) 0.05413434
# 30:       7(C ) 33(O ) 1.09750552
# 31:       7(C ) 1755(F ) 11.59309888
# 32:       8(C ) 15(C ) 1.33323808
# 33:       8(C ) 25(H ) 0.96494682
# 34:       8(C ) 1755(F ) 12.12794112
# 35:       9(C ) 11(C ) 0.06332741
# 36:       9(C ) 14(C ) 1.36209486
# 37:       9(C ) 26(H ) 0.95148828
# 38:       9(C ) 1755(F ) 12.01132671
# 39:       10(C ) 27(H ) 0.95153052
# 40:       10(C ) 28(H ) 0.96306697
# 41:       10(C ) 29(H ) 0.95320973
# 42:       10(C ) 34(O ) 0.92561462
# 43:       10(C ) 1755(F ) 12.39934353
# 44:       11(C ) 16(C ) 1.34918487
# 45:       11(C ) 30(H ) 0.91505033
# 46:       11(C ) 1755(F ) 12.38645586
# 47:       12(C ) 13(C ) 1.30508408
# 48:       12(C ) 17(C ) 1.39909111
# 49:       12(C ) 31(H ) 0.93922321
# 50:       12(C ) 1755(F ) 12.49432978
# 51:       13(C ) 35(O ) 1.08989194
# 52:       13(C ) 37(N ) 1.30749190
# 53:       13(C ) 1755(F ) 10.93899244
# 54:       14(C ) 16(C ) 1.33850222
# 55:       14(C ) 17(C ) 1.12568976
# 56:       14(C ) 1755(F ) 12.52724112
# 57:       15(C ) 37(N ) 1.05712586
# 58:       15(C ) 1755(F ) 11.53438308
# 59:       16(C ) 34(O ) 1.08055970
# 60:       16(C ) 1755(F ) 11.46775492
# 61:       17(C ) 36(O ) 1.23950430
# 62:       17(C ) 1755(F ) 11.23268898
# 63:       18(H ) 1755(F ) 1.68233603
# 64:       19(H ) 1755(F ) 1.72261990
# 65:       20(H ) 1755(F ) 1.72689055
# 66:       21(H ) 1755(F ) 1.73843050
# 67:       22(H ) 1755(F ) 1.70290132
# 68:       23(H ) 1755(F ) 1.70386647
# 69:       24(H ) 1755(F ) 1.75292070
# 70:       25(H ) 1755(F ) 1.70902838
# 71:       26(H ) 1755(F ) 1.76376308
# 72:       27(H ) 1755(F ) 1.70205851
# 73:       28(H ) 1755(F ) 1.67145768
# 74:       29(H ) 1755(F ) 1.72298369
# 75:       30(H ) 1755(F ) 1.67006792
# 76:       31(H ) 1755(F ) 1.69912603
# 77:       32(B ) 36(O ) 0.91355009
# 78:       32(B ) 37(N ) 0.77373062
# 79:       32(B ) 38(F ) 1.12040416
# 80:       32(B ) 1755(F ) 9.14922905
# 81:       33(O ) 1755(F ) 16.68679619
# 82:       34(O ) 1755(F ) 16.76336975
# 83:       35(O ) 1755(F ) 16.60756375
# 84:       36(O ) 1755(F ) 16.70390416
# 85:       37(N ) 1755(F ) 15.01346062
# 86:       38(F ) 1755(F ) 18.55853423

sobereva · 发表于 Post on 2021-8-12 22:45:52

心向暖阳发表于 2021-8-12 20:58
请问老师我使用Multiwfn将Gaussian的oniom高层的的波函数导出计算mayer键级时，最后一个原子的键级很奇怪 ...

我不知道你的ONIOM是怎么做的，用的什么关键词，也不知道你怎么导出的ONIOM高层的波函数。如果是以常规方式产生ONIOM的fch文件是不行的。

csqc · 发表于 Post on 2021-8-12 23:49:05

CASSCF活化空间和轨道的选择原则，调轨道依据
本人是新手

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[综合交流] 简单量子化学问题答疑专帖（旧版，已关帖）

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