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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？
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发表于 Post on 2024-11-12 19:45:18
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发表于 Post on 2024-11-13 04:59:59