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[求助] Gaussian求助為何polar=DCSHG 和讀取basis set的關(guān)鍵詞gen無法同時(shí)使用

最近想用polar=DCSHG關(guān)鍵詞計(jì)算一下frequency-dependent hyperpolarizability，但是發(fā)現(xiàn)若用gen讀取basis set的話，系統(tǒng)將無法正確識別basis set 每個(gè)元素符號后面的“0”(本意是表示元素讀取結(jié)束，但是這時(shí)系統(tǒng)會(huì)把它當(dāng)作計(jì)算參數(shù)讀取)，報(bào)錯(cuò)信息如下：
Wanted a floating point number as input.
Found a string as input.
C 0
?

我發(fā)現(xiàn)要是我用Gaussian默認(rèn)基組縮寫在抬頭寫入基組信息（如#p B3LYP/aug-cc-pVTZ IOp(3/24=1) IOp(5/33=1) iop1=timestamp NoSymm polar=DCSHG），則可以進(jìn)行正常運(yùn)算；或是只用“polar”這個(gè)關(guān)鍵詞(并刪除最后的頻率參數(shù))也能正確計(jì)算靜態(tài)參量。

跪求大神指點(diǎn)！

我的gjf文件如下：

#p B3LYP/gen IOp(3/24=1) IOp(5/33=1) iop1=timestamp NoSymm polar=DCSHG

OCS_polar

0 1
O -0.153564 1.666225 0.000000
C 0.000000 0.524359 0.000000
S 0.076782 -1.029747 0.000000

C 0
S 10 1.00
8.236000D+03 5.310000D-04
1.235000D+03 4.108000D-03
2.808000D+02 2.108700D-02
7.927000D+01 8.185300D-02
2.559000D+01 2.348170D-01
8.997000D+00 4.344010D-01
3.319000D+00 3.461290D-01
9.059000D-01 3.937800D-02
3.643000D-01 -8.983000D-03
1.285000D-01 2.385000D-03
S 10 1.00
8.236000D+03 -1.130000D-04
1.235000D+03 -8.780000D-04
2.808000D+02 -4.540000D-03
7.927000D+01 -1.813300D-02
2.559000D+01 -5.576000D-02
8.997000D+00 -1.268950D-01
3.319000D+00 -1.703520D-01
9.059000D-01 1.403820D-01
3.643000D-01 5.986840D-01
1.285000D-01 3.953890D-01
S 1 1.00
9.059000D-01 1.000000D+00
S 1 1.00
1.285000D-01 1.000000D+00
S 1 1.00
0.0440200 1.0000000
P 5 1.00
1.871000D+01 1.403100D-02
4.133000D+00 8.686600D-02
1.200000D+00 2.902160D-01
3.827000D-01 5.010080D-01
1.209000D-01 3.434060D-01
P 1 1.00
3.827000D-01 1.000000D+00
P 1 1.00
1.209000D-01 1.000000D+00
P 1 1.00
0.0356900 1.0000000
D 1 1.00
1.097000D+00 1.000000D+00
D 1 1.00
3.180000D-01 1.000000D+00
D 1 1.00
0.1000000 1.0000000
F 1 1.00
7.610000D-01 1.0000000
F 1 1.00
0.2680000 1.0000000
****
O 0
S 10 1.00
1.533000D+04 5.080000D-04
2.299000D+03 3.929000D-03
5.224000D+02 2.024300D-02
1.473000D+02 7.918100D-02
4.755000D+01 2.306870D-01
1.676000D+01 4.331180D-01
6.207000D+00 3.502600D-01
1.752000D+00 4.272800D-02
6.882000D-01 -8.154000D-03
2.384000D-01 2.381000D-03
S 10 1.00
1.533000D+04 -1.150000D-04
2.299000D+03 -8.950000D-04
5.224000D+02 -4.636000D-03
1.473000D+02 -1.872400D-02
4.755000D+01 -5.846300D-02
1.676000D+01 -1.364630D-01
6.207000D+00 -1.757400D-01
1.752000D+00 1.609340D-01
6.882000D-01 6.034180D-01
2.384000D-01 3.787650D-01
S 1 1.00
1.752000D+00 1.000000D+00
S 1 1.00
2.384000D-01 1.000000D+00
S 1 1.00
0.0737600 1.0000000
P 5 1.00
3.446000D+01 1.592800D-02
7.749000D+00 9.974000D-02
2.280000D+00 3.104920D-01
7.156000D-01 4.910260D-01
2.140000D-01 3.363370D-01
P 1 1.00
7.156000D-01 1.000000D+00
P 1 1.00
2.140000D-01 1.000000D+00
P 1 1.00
0.0597400 1.0000000
D 1 1.00
2.314000D+00 1.000000D+00
D 1 1.00
6.450000D-01 1.000000D+00
D 1 1.00
0.2140000 1.0000000
F 1 1.00
1.428000D+00 1.0000000
F 1 1.00
0.5000000 1.0000000
****
S 0
S 15 1.00
3.741000D+05 5.421400D-05
5.605000D+04 4.208550D-04
1.276000D+04 2.206980D-03
3.615000D+03 9.192580D-03
1.183000D+03 3.211230D-02
4.288000D+02 9.466830D-02
1.678000D+02 2.236300D-01
6.947000D+01 3.743930D-01
2.984000D+01 3.291080D-01
1.272000D+01 8.470380D-02
5.244000D+00 4.408510D-04
2.219000D+00 1.648270D-03
7.767000D-01 -6.223320D-04
3.490000D-01 3.013060D-04
1.322000D-01 -8.412900D-05
S 15 1.00
3.741000D+05 -1.498370D-05
5.605000D+04 -1.161980D-04
1.276000D+04 -6.115830D-04
3.615000D+03 -2.553700D-03
1.183000D+03 -9.087080D-03
4.288000D+02 -2.770450D-02
1.678000D+02 -7.200200D-02
6.947000D+01 -1.464390D-01
2.984000D+01 -1.951500D-01
1.272000D+01 8.191930D-03
5.244000D+00 5.166010D-01
2.219000D+00 5.421780D-01
7.767000D-01 6.884300D-02
3.490000D-01 -9.180720D-03
1.322000D-01 2.268320D-03
S 15 1.00
3.741000D+05 4.350660D-06
5.605000D+04 3.371400D-05
1.276000D+04 1.776740D-04
3.615000D+03 7.411160D-04
1.183000D+03 2.645910D-03
4.288000D+02 8.074870D-03
1.678000D+02 2.122760D-02
6.947000D+01 4.383230D-02
2.984000D+01 6.127160D-02
1.272000D+01 -3.615100D-03
5.244000D+00 -2.045100D-01
2.219000D+00 -3.818710D-01
7.767000D-01 8.268440D-02
3.490000D-01 7.141470D-01
1.322000D-01 3.937910D-01
S 1 1.00
7.767000D-01 1.000000D+00
S 1 1.00
1.322000D-01 1.000000D+00
S 1 1.00
0.0497000 1.0000000
P 9 1.00
5.744000D+02 2.422640D-03
1.358000D+02 1.927960D-02
4.319000D+01 8.854010D-02
1.587000D+01 2.546540D-01
6.208000D+00 4.339840D-01
2.483000D+00 3.549530D-01
8.688000D-01 6.189410D-02
3.229000D-01 -5.029770D-03
1.098000D-01 2.098130D-03
P 9 1.00
5.744000D+02 -6.201020D-04
1.358000D+02 -4.938820D-03
4.319000D+01 -2.326470D-02
1.587000D+01 -6.851950D-02
6.208000D+00 -1.238960D-01
2.483000D+00 -9.694990D-02
8.688000D-01 2.282150D-01
3.229000D-01 5.693940D-01
1.098000D-01 3.663020D-01
P 1 1.00
8.688000D-01 1.000000D+00
P 1 1.00
1.098000D-01 1.000000D+00
P 1 1.00
0.0351000 1.0000000
D 1 1.00
8.190000D-01 1.000000D+00
D 1 1.00
2.690000D-01 1.000000D+00
D 1 1.00
0.1010000 1.0000000
F 1 1.00
5.570000D-01 1.0000000
F 1 1.00
0.2180000 1.0000000
****
800nm

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[求助] Gaussian求助 為何polar=DCSHG 和 讀取basis set的關(guān)鍵詞gen無法同時(shí)使用

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[求助] Gaussian求助為何polar=DCSHG 和讀取basis set的關(guān)鍵詞gen無法同時(shí)使用