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[求助]
知道赝势基组Hay-Wadt VDZ (n+1) ECP和原子坐标，怎样写高斯的几何优化输入文件已有1人参与
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赝势基组为Hay-Wadt VDZ (n+1) ECP # Hay-Wadt VDZ (n+1) ECP EMSL Basis Set Exchange Library 5/12/14 8:35 PM # Elements References # -------- ---------- # K - Au: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). # P. J. Hay (Private Communication). # BASIS "ao basis" PRINT #BASIS SET: (5s,6p,4d) -> [3s,3p,2d] Pd S 2.7870000 -1.6102393 1.3540775 1.9650000 1.8489842 -1.6780848 0.6243000 0.6037492 -0.8559381 0.1496000 0.0000000 1.0200299 Pd S 0.0436000 1.0000000 Pd P 5.9990000 -0.1034910 1.4430000 0.7456952 0.5264000 0.3656494 Pd P 0.7368000 0.0763285 0.0899000 0.9740065 Pd P 0.0262000 1.0000000 Pd D 6.0910000 0.0376146 1.7190000 0.5200479 0.6056000 0.5706071 Pd D 0.1883000 1.0000000 END # Elements References # -------- ---------- # K - Au: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). # P. J. Hay (Private Communication). # ECP Pd nelec 28 Pd ul 0 598.3336444 -0.0563177 1 162.4298290 -20.1288036 2 51.5714771 -105.8197923 2 16.4888260 -42.5733345 2 5.8287656 -3.6165086 Pd S 0 73.3806304 3.0003651 1 14.7550438 32.4350093 2 17.8350204 459.0830383 2 12.7111477 -868.0629029 2 9.3292063 514.4726098 Pd P 0 55.6689877 4.9593099 1 64.2337771 21.1711029 2 17.6254952 605.0560092 2 11.9058155 -726.9641846 2 8.5100832 396.3274883 Pd D 0 49.9994728 3.0508745 1 39.7477547 22.2506580 2 11.4321366 674.8357698 2 9.1790080 -1040.8554048 2 7.5624429 505.9375147 END b3lyp The density functional hybrid model Becke3LYP was used together with the valence triple-fbasis set 6-311+G(d,p) Pd was treated by Hay-Wadt VDZ (n+1)(ECP) 原子坐标为 2 3 Pd -0.47468421 -0.55468477 -0.00857500 N -1.68368998 0.15122248 -0.00857500 N -1.49131094 -1.22207451 -0.00857500 N 0.79386306 0.73216134 0.00756931 N 1.33215486 -0.57102727 0.01400269 H 0.98591474 1.71354265 0.01019095 H 2.16077145 -1.13075032 0.02423222 H -2.28857332 0.94753657 -0.00857500 H -1.92092591 -2.12508668 -0.00857500 我已经自己试过写一些输入文件，怎么都不对，请高手帮忙。 不胜感谢。。。 |
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2楼2014-05-13 11:57:26
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# opt B3LYP GEN scf=qc title 2 3 Pd -0.47468421 -0.55468477 -0.00857500 N -1.68368998 0.15122248 -0.00857500 N -1.49131094 -1.22207451 -0.00857500 N 0.79386306 0.73216134 0.00756931 N 1.33215486 -0.57102727 0.01400269 H 0.98591474 1.71354265 0.01019095 H 2.16077145 -1.13075032 0.02423222 H -2.28857332 0.94753657 -0.00857500 H -1.92092591 -2.12508668 -0.00857500 H,N 0 6-31g** **** Pd 0 S 3 1.00 2.7870000 -1.6102393 1.9650000 1.8489842 0.6243000 0.6037492 S 4 1.00 2.7870000 1.3540775 1.9650000 -1.6780848 0.6243000 -0.8559381 0.1496000 1.0200299 S 1 1.00 0.0436000 1.0000000 P 3 1.00 5.9990000 -0.1034910 1.4430000 0.7456952 0.5264000 0.3656494 P 2 1.00 0.7368000 0.0763285 0.0899000 0.9740065 P 1 1.00 0.0262000 1.0000000 D 3 1.00 6.0910000 0.0376146 1.7190000 0.5200479 0.6056000 0.5706071 D 1 1.00 0.1883000 1.0000000 **** |
4楼2014-05-13 15:58:39
5楼2014-05-13 15:59:27
6楼2014-05-13 16:06:59
8楼2014-05-14 09:11:50
10楼2014-05-14 14:20:58
11楼2014-05-14 14:21:47
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出错的原因是这个： No lower point found -- switch to steepest descent. LinEq1: Iter= 0 NonCon= 1 RMS=5.19D-07 Max=2.06D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.19D-07 Max=2.35D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.35D-07 Max=5.15D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.44D-08 Max=2.32D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.45D-08 Max=3.21D-06 LinEq1: Iter= 5 NonCon= 1 RMS=2.99D-08 Max=7.74D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-08 Max=4.61D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.76D-09 Max=2.47D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-09 Max=9.41D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-09 Max=6.85D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.76D-10 Max=2.78D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.83D-10 Max=7.18D-09 LinEq1: Iter= 12 NonCon= 0 RMS=9.03D-11 Max=2.06D-09 Linear equations converged to 2.933D-10 2.933D-09 after 12 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. Search did not lower the energy significantly. Search did not lower the energy significantly. No lower point found -- run aborted. |
13楼2014-05-14 15:06:21
14楼2014-05-14 15:07:03