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ronnie5031铜虫 (小有名气)
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[求助]
询问关于下载的高斯赝势基组的输入
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求助 我在网站https://bse.pnl.gov/bse/portal上下载了Br 和 I 的赝势基组aug-cc-pvtz-PP 我不知道怎么输入，换了各种组合方式都不对，下边是我的两种觉得输入方式 第一种 #p opt mp2=full/genecp gfinput Title Card Required -1 1 分子坐标 H C N 0 aug-cc-pvtz **** Br 0 S 7 1.00 9659.3900000 0.0003710 1455.9600000 0.0025710 325.9140000 0.0084850 46.5657000 0.0782220 18.2469000 -0.3971490 3.8020100 0.6858640 1.7863200 0.4868190 S 7 1.00 9659.3900000 -0.0001520 1455.9600000 -0.0010080 325.9140000 -0.0036090 46.5657000 -0.0278720 18.2469000 0.1513170 3.8020100 -0.3514970 1.7863200 -0.4107030 S 1 1.00 0.6027140 1.0000000 S 1 1.00 0.2840140 1.0000000 S 1 1.00 0.1202710 1.0000000 S 1 1.00 0.0445000 1.0000000 P 9 1.00 492.1870000 0.0004720 92.3642000 0.0054940 27.0718000 -0.0880300 7.2653900 0.3434850 3.4848100 0.5102080 1.6404800 0.2486310 0.6485700 0.0222010 0.2564070 -0.0004190 0.0953040 0.0006560 P 9 1.00 492.1870000 -0.0001580 92.3642000 -0.0013440 27.0718000 0.0246160 7.2653900 -0.1125320 3.4848100 -0.1797750 1.6404800 -0.0736610 0.6485700 0.3487340 0.2564070 0.5579480 0.0953040 0.2664560 P 1 1.00 0.7666000 1.0000000 P 1 1.00 0.1182000 1.0000000 P 1 1.00 0.0396000 1.0000000 D 7 1.00 338.9960000 0.0015240 103.2170000 0.0156730 42.3638000 0.0724000 18.4356000 0.1863030 8.3725400 0.3238810 3.8022200 0.3745340 1.6867700 0.2574180 D 1 1.00 0.6775200 1.0000000 D 1 1.00 0.2553000 1.0000000 D 1 1.00 0.1009000 1.0000000 F 1 1.00 0.5606000 1.0000000 F 1 1.00 0.2454000 1.0000000 **** I 0 S 9 1.00 5.546500E+03 1.560000E-04 8.382140E+02 9.860000E-04 1.821870E+02 2.792000E-03 3.121230E+01 -4.325100E-02 1.953140E+01 2.341340E-01 8.240990E+00 -7.509430E-01 2.194550E+00 8.829680E-01 1.109110E+00 4.620610E-01 8.106100E-02 1.102000E-03 S 9 1.00 5.546500E+03 -7.300000E-05 8.382140E+02 -5.080000E-04 1.821870E+02 -1.158000E-03 3.121230E+01 1.219300E-02 1.953140E+01 -8.785400E-02 8.240990E+00 3.382000E-01 2.194550E+00 -5.765500E-01 1.109110E+00 -4.092980E-01 8.106100E-02 1.432310E-01 S 1 1.00 3.746410E-01 1.0000000 S 1 1.00 1.770800E-01 1.0000000 S 1 1.00 1.001000E-01 1.0000000 S 1 1.00 4.120000E-02 1.0000000 P 9 1.00 1.889880E+02 5.850000E-04 2.128680E+01 3.692300E-02 1.003960E+01 -2.353240E-01 3.451800E+00 3.414830E-01 1.974560E+00 5.347880E-01 1.024200E+00 2.651410E-01 4.494370E-01 2.578700E-02 1.866480E-01 5.220000E-04 7.348100E-02 6.060000E-04 P 9 1.00 1.889880E+02 -2.560000E-04 2.128680E+01 -1.168200E-02 1.003960E+01 8.319200E-02 3.451800E+00 -1.569700E-01 1.974560E+00 -2.245180E-01 1.024200E+00 -1.144510E-01 4.494370E-01 3.753560E-01 1.866480E-01 5.751360E-01 7.348100E-02 2.459170E-01 P 1 1.00 5.981000E-01 1.0000000 P 1 1.00 9.618000E-02 1.0000000 P 1 1.00 3.590000E-02 1.0000000 D 7 1.00 1.326620E+02 5.720000E-04 3.760540E+01 4.402000E-03 1.038910E+01 -4.092200E-02 6.490170E+00 9.966100E-02 3.454510E+00 3.226630E-01 1.844130E+00 4.003430E-01 9.624780E-01 2.683060E-01 D 1 1.00 4.728530E-01 1.0000000 D 1 1.00 1.932000E-01 1.0000000 D 1 1.00 7.820000E-02 1.0000000 F 1 1.00 4.064000E-01 1.0000000 F 1 1.00 1.848000E-01 1.0000000 **** Br 0 BR-ECP 4 10 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 3 2 70.0242570 49.9628340 2 31.1784120 370.0142050 2 7.1565930 10.2414390 p-ul potential 4 2 46.7734710 99.1122440 2 46.1841200 198.2530460 2 21.7138580 28.2617400 2 20.9417920 56.6233660 d-ul potential 6 2 50.6988390 -18.6058530 2 50.6447640 -27.9232800 2 15.4475090 -0.3796930 2 15.5002590 -0.7805830 2 2.8003910 0.0359680 2 1.0774800 0.0943970 f-ul potential 2 2 14.4656060 -1.0912690 2 21.2340650 -2.8876910 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 第二种 H C N 0 aug-cc-pvtz **** Br 0 S 7 1.00 9659.3900000 0.0003710 1455.9600000 0.0025710 325.9140000 0.0084850 46.5657000 0.0782220 18.2469000 -0.3971490 3.8020100 0.6858640 1.7863200 0.4868190 S 7 1.00 9659.3900000 -0.0001520 1455.9600000 -0.0010080 325.9140000 -0.0036090 46.5657000 -0.0278720 18.2469000 0.1513170 3.8020100 -0.3514970 1.7863200 -0.4107030 S 1 1.00 0.6027140 1.0000000 S 1 1.00 0.2840140 1.0000000 S 1 1.00 0.1202710 1.0000000 S 1 1.00 0.0445000 1.0000000 P 9 1.00 492.1870000 0.0004720 92.3642000 0.0054940 27.0718000 -0.0880300 7.2653900 0.3434850 3.4848100 0.5102080 1.6404800 0.2486310 0.6485700 0.0222010 0.2564070 -0.0004190 0.0953040 0.0006560 P 9 1.00 492.1870000 -0.0001580 92.3642000 -0.0013440 27.0718000 0.0246160 7.2653900 -0.1125320 3.4848100 -0.1797750 1.6404800 -0.0736610 0.6485700 0.3487340 0.2564070 0.5579480 0.0953040 0.2664560 P 1 1.00 0.7666000 1.0000000 P 1 1.00 0.1182000 1.0000000 P 1 1.00 0.0396000 1.0000000 D 7 1.00 338.9960000 0.0015240 103.2170000 0.0156730 42.3638000 0.0724000 18.4356000 0.1863030 8.3725400 0.3238810 3.8022200 0.3745340 1.6867700 0.2574180 D 1 1.00 0.6775200 1.0000000 D 1 1.00 0.2553000 1.0000000 D 1 1.00 0.1009000 1.0000000 F 1 1.00 0.5606000 1.0000000 F 1 1.00 0.2454000 1.0000000 **** BR 0 BR-ECP 4 10 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 3 2 70.0242570 49.9628340 2 31.1784120 370.0142050 2 7.1565930 10.2414390 p-ul potential 4 2 46.7734710 99.1122440 2 46.1841200 198.2530460 2 21.7138580 28.2617400 2 20.9417920 56.6233660 d-ul potential 6 2 50.6988390 -18.6058530 2 50.6447640 -27.9232800 2 15.4475090 -0.3796930 2 15.5002590 -0.7805830 2 2.8003910 0.0359680 2 1.0774800 0.0943970 f-ul potential 2 2 14.4656060 -1.0912690 2 21.2340650 -2.8876910 **** I 0 S 9 1.00 5.546500E+03 1.560000E-04 8.382140E+02 9.860000E-04 1.821870E+02 2.792000E-03 3.121230E+01 -4.325100E-02 1.953140E+01 2.341340E-01 8.240990E+00 -7.509430E-01 2.194550E+00 8.829680E-01 1.109110E+00 4.620610E-01 8.106100E-02 1.102000E-03 S 9 1.00 5.546500E+03 -7.300000E-05 8.382140E+02 -5.080000E-04 1.821870E+02 -1.158000E-03 3.121230E+01 1.219300E-02 1.953140E+01 -8.785400E-02 8.240990E+00 3.382000E-01 2.194550E+00 -5.765500E-01 1.109110E+00 -4.092980E-01 8.106100E-02 1.432310E-01 S 1 1.00 3.746410E-01 1.0000000 S 1 1.00 1.770800E-01 1.0000000 S 1 1.00 1.001000E-01 1.0000000 S 1 1.00 4.120000E-02 1.0000000 P 9 1.00 1.889880E+02 5.850000E-04 2.128680E+01 3.692300E-02 1.003960E+01 -2.353240E-01 3.451800E+00 3.414830E-01 1.974560E+00 5.347880E-01 1.024200E+00 2.651410E-01 4.494370E-01 2.578700E-02 1.866480E-01 5.220000E-04 7.348100E-02 6.060000E-04 P 9 1.00 1.889880E+02 -2.560000E-04 2.128680E+01 -1.168200E-02 1.003960E+01 8.319200E-02 3.451800E+00 -1.569700E-01 1.974560E+00 -2.245180E-01 1.024200E+00 -1.144510E-01 4.494370E-01 3.753560E-01 1.866480E-01 5.751360E-01 7.348100E-02 2.459170E-01 P 1 1.00 5.981000E-01 1.0000000 P 1 1.00 9.618000E-02 1.0000000 P 1 1.00 3.590000E-02 1.0000000 D 7 1.00 1.326620E+02 5.720000E-04 3.760540E+01 4.402000E-03 1.038910E+01 -4.092200E-02 6.490170E+00 9.966100E-02 3.454510E+00 3.226630E-01 1.844130E+00 4.003430E-01 9.624780E-01 2.683060E-01 D 1 1.00 4.728530E-01 1.0000000 D 1 1.00 1.932000E-01 1.0000000 D 1 1.00 7.820000E-02 1.0000000 F 1 1.00 4.064000E-01 1.0000000 F 1 1.00 1.848000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 请指点 |
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