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标题: 用Gaussian对HeNe二聚体进行势能面扫描，使用自定义基组时出现报错 [打印本页]

作者
Author: Dyr 时间: 2024-11-12 19:45
标题: 用Gaussian对HeNe二聚体进行势能面扫描，使用自定义基组时出现报错
用Gaussian对HeNe二聚体进行势能面扫描，为了得到原子间相互作用势随核间距变化曲线，步骤如下：
1. 先用GaussView构建HeNe气体分子，用M062x/6-311++g(d,p)对分子进行优化，在OUT文件中找到最后一个坐标，保存为txt文件，文本如下：
1 1
0 1 0 1

He    0.000000 0.000000 -1.343043
Ne    0.000000 0.000000 0.268609

2. 将txt文件放到dimerscan.rar解压后的目录中，启动dimerscan，输入txt的路径，总共扫描24步，每一步0.25埃，生成scan.xyz文件
3. 用CCSD（T）/aug-cc-PV5Z计算生成的Gaussian.gjf文件，在BSE网站中查找aug-cc-PV5Z基组的定义，并分别对He和Ne进行定义。template.gjf文件如下
# CCSD(T)/gen

Template file

0 1
[GEOMETRY]

He    0
S 1 1.00
   3.566000D+00          1.000000D+00
S 1 1.00
   1.240000D+00          1.000000D+00
S 8 1.00
   1.145000D+03          3.590000D-04
   1.717000D+02          2.771000D-03
   3.907000D+01          1.425100D-02
   1.104000D+01          5.556600D-02
   3.566000D+00          1.620910D-01
   1.240000D+00          3.321970D-01
   4.473000D-01          4.196150D-01
   1.640000D-01          1.861280D-01
S 1 1.00
   4.473000D-01          1.000000D+00
S 1 1.00
   1.640000D-01          1.000000D+00
S 1 1.00
   0.0466400             1.0000000
P 1 1.00
   1.015300D+01          1.000000D+00
P 1 1.00
   3.627000D+00          1.000000D+00
P 1 1.00
   1.296000D+00          1.000000D+00
P 1 1.00
   4.630000D-01          1.000000D+00
P 1 1.00
   0.1400000             1.0000000
D 1 1.00
   7.666000D+00          1.000000D+00
D 1 1.00
   2.647000D+00          1.000000D+00
D 1 1.00
   9.140000D-01          1.000000D+00
D 1 1.00
   0.2892000             1.0000000
F 1 1.00
   5.411000D+00          1.000000D+00
F 1 1.00
   1.707000D+00          1.000000D+00
F 1 1.00
   0.5345000             1.0000000
G 1 1.00
   3.430000D+00          1.0000000
G 1 1.00
   0.7899000             1.0000000
****
Ne    0
S 14 1.00
   2.627000D+05          2.600000D-05
   3.935000D+04          2.000000D-04
   8.955000D+03          1.050000D-03
   2.538000D+03          4.400000D-03
   8.299000D+02          1.564900D-02
   3.015000D+02          4.775800D-02
   1.190000D+02          1.229430D-01
   5.000000D+01          2.524830D-01
   2.198000D+01          3.663140D-01
   9.891000D+00          2.796170D-01
   4.327000D+00          6.165100D-02
   1.804000D+00          9.340000D-04
   7.288000D-01          1.367000D-03
   2.867000D-01       -3.800000D-05
S 1 1.00
   4.327000D+00          1.000000D+00
S 1 1.00
   1.804000D+00          1.000000D+00
S 14 1.00
   2.627000D+05       -6.000000D-06
   3.935000D+04       -4.700000D-05
   8.955000D+03       -2.470000D-04
   2.538000D+03       -1.038000D-03
   8.299000D+02       -3.711000D-03
   3.015000D+02       -1.159300D-02
   1.190000D+02       -3.108600D-02
   5.000000D+01       -7.097200D-02
   2.198000D+01       -1.272660D-01
   9.891000D+00       -1.512310D-01
   4.327000D+00          2.466600D-02
   1.804000D+00          3.996120D-01
   7.288000D-01          5.266160D-01
   2.867000D-01          1.908540D-01
S 1 1.00
   7.288000D-01          1.000000D+00
S 1 1.00
   2.867000D-01          1.000000D+00
S 1 1.00
   0.0957000             1.0000000
P 1 1.00
   3.269000D+00          1.000000D+00
P 1 1.00
   1.315000D+00          1.000000D+00
P 8 1.00
   2.991000D+02          1.038000D-03
   7.073000D+01          8.375000D-03
   2.248000D+01          3.969300D-02
   8.246000D+00          1.280560D-01
   3.269000D+00          2.703250D-01
   1.315000D+00          3.709630D-01
   5.158000D-01          3.284990D-01
   1.918000D-01          1.275880D-01
P 1 1.00
   5.158000D-01          1.000000D+00
P 1 1.00
   1.918000D-01          1.000000D+00
P 1 1.00
   0.0654000             1.0000000
D 1 1.00
   9.837000D+00          1.000000D+00
D 1 1.00
   3.844000D+00          1.000000D+00
D 1 1.00
   1.502000D+00          1.000000D+00
D 1 1.00
   5.870000D-01          1.000000D+00
D 1 1.00
   0.2130000             1.0000000
F 1 1.00
   7.090000D+00          1.000000D+00
F 1 1.00
   2.738000D+00          1.000000D+00
F 1 1.00
   1.057000D+00          1.000000D+00
F 1 1.00
   0.4250000             1.0000000
G 1 1.00
   5.460000D+00          1.000000D+00
G 1 1.00
   1.880000D+00          1.000000D+00
G 1 1.00
   0.8090000             1.0000000
H 1 1.00
   3.776000D+00          1.0000000
H 1 1.00
   1.6280000             1.0000000
****

4. 用Gaussian09进行计算时报错，报错代码如下，提示是定义基组出现问题

                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       2          0       0.000000 0.000000 -1.666667
   2       10          0       0.000000 0.000000 0.333333
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    37.8852712    37.8852712
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
Warning:  center 2 has no basis functions!
Bad length for file.
FileIO: IOper= 1 IFilNo(1)=  -582 Len=          0 IPos=          0 Q=       148729904

dumping /fiocom/, unit = 1 NFiles = 29 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    622080 FType=2 FMxFil=10000

Number             0          501          502          503          507          521
Base          109056       23552       41472       96256       96768       106496
End          622080       24552       43525       96261       96790       106531
End1          622080       24576       44032       96768       97280       107008
Wr Pntr       106496       23552       43525       96256       96768       106531
Rd Pntr       106496       24552       41472       96256       96768       106496
Length       513024       1000       2053          5          22          35

Number          551          552          559          561          562          579
Base          104448       103424       108032       104960       97792       103936
End          104473       103437       108033       104961       103259       103940
End1          104960       103936       108544       105472       103424       104448
Wr Pntr       104448       103424       108033       104960       97792       103936
Rd Pntr       104473       103424       108032       104960       103259       103936
Length          25          13          1          1       5467          4

Number          581          583          598          670          674          698
Base          107520       108544       44032       107008       97280       105984
End          107556       108546       44033       107024       97310       105996
End1          108032       109056       44544       107520       97792       106496
Wr Pntr       107520       108546       44032       107024       97280       105984
Rd Pntr       107520       108544       44032       107008       97280       105984
Length          36          2          1          16          30          12

Number          761          989          991          992          993          994
Base          105472       24576       37888       37376       23040       20480
End          105473       37076       41169       37381       23140       20510
End1          105984       37376       41472       37888       23552       20992
Wr Pntr       105472       24576       37888       37376       23040       20480
Rd Pntr       105472       24576       41169       37381       23140       20510
Length             1       12500       3281          5          100          30

Number          995          996          997          998          999
Base          22528       21504       22016       20992       44544
End          22538       21604       22100       21192       95796
End1          23040       22016       22528       21504       96256
Wr Pntr       22528       21504       22016       20992       44544
Rd Pntr       22538       21604       22100       21192       45796
Length          10          100          84          200       51252

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          20480
End          67072
End1          67072
Wr Pntr       20480
Rd Pntr       20480
Length       46592

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          20480
End          67072
End1          67072
Wr Pntr       20480
Rd Pntr       20480
Length       46592
Error termination in NtrErr:
NtrErr Called from FileIO.

请问对于异原子二聚体自定义基组应该如何设置？

作者
Author: wzkchem5 时间: 2024-11-12 19:51
检查输入文件各处的空行数目是否正确

作者
Author: sobereva 时间: 2024-11-13 04:59
[GEOMETRY]后面只应该空一行

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