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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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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(shí)別basis set 每個(gè)元素符號(hào)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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