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[交流] [求助]相对论有效势的输入格式

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
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