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[求助]相对论有效势的输入格式
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由于自己的刚入门，师兄让优化一个分子，但是里面有个自己写基组的问题，不会！然后他说I原子还要用相对论有效势，我查到了I的相对论有效势，但是不知道怎么写，希望大家帮忙啊。比如说，我写CH3I，用什么关键词，什么样的格式啊？谢谢大家了。 The following basis sets and potentials were taken from: L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo, and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987). Iodine Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results. Basis Set Expn. C (-0.8692) s 0.6803 -2.137311 0.5208 2.393879 0.1143 0.606251 (-0.4014) p 1.1250 -0.141038 0.3508 0.580774 0.1166 0.574250 Potential n Expn. C (AREP) C (SO) 2 1.503600 -124.037542 2 1.874600 235.545458 s-f 2 2.682800 -261.475363 2 3.446600 144.184313 1 1.124200 31.003269 0 11.458300 6.512373 2 1.245400 -95.368794 2.708376 2 1.582600 188.963297 1.855709 p-f 2 2.242900 -221.153567 -12.604090 2 2.930100 104.680452 13.890446 1 0.950300 30.809252 -1.349811 0 12.782000 5.414640 0.175723 2 0.668500 -50.340552 -0.406356 2 0.828000 102.276429 2.040806 d-f 2 1.115700 -133.296812 -3.283400 2 1.419000 75.010821 1.842046 1 0.503000 19.150171 -0.126998 0 4.557600 8.099959 0.008442 2 0.922500 -1.447005 -0.028627 f 2 2.569100 -14.188832 0.053177 2 7.908600 -43.263306 -0.011992 1 25.061100 -27.740856 0.145245 Iodine Relativistic Effective Potential and Basis set including the 4d, 5s, and 5p subshells in the valence space. Basis Set Expn. C (-0.8722) s 0.6803 -2.140282 0.5208 2.397220 0.1143 0.605638 (-0.4023) p 1.1250 -0.140472 0.3508 0.581615 0.1166 0.573220 (-2.2977) d 3.9502 0.281388 2.5742 0.264194 1.3071 0.454733 0.5116 0.144973 Potential n Expn. C (AREP) C (SO) 2 1.530100 -144.298021 2 1.856600 252.498230 s-f 2 2.584300 -200.156410 2 3.754200 85.981315 1 1.138700 32.242393 0 12.470100 6.451682 2 0.911100 32.437342 -4.471877 2 1.065800 -101.576028 11.849270 p-f 2 1.389900 169.258592 -12.249761 2 1.795800 -105.276532 4.741199 1 2.547900 12.120604 0.929419 0 1.172500 6.457335 -0.086383 2 0.865300 3.417302 -0.236477 2 0.899600 -3.978940 0.215437 d-f 2 4.587200 -37.310428 0.734985 2 5.528200 77.449968 -0.401384 1 22.208000 18.015099 -0.567771 0 19.140100 6.869093 0.039591 2 2.006600 -2.606787 -0.057108 f 2 5.412000 -15.301540 0.196209 2 20.887700 -73.321856 -0.368836 1 63.821100 -23.430616 0.497524 [search]相对论有效势[/search] |
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