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以收缩基组(23s16p9d)/[5s4p2d]+原始基函数(1s1p1d)得到的新基组是(24s17p10d)/[6s5p3d]为例，我以d轨道为例，得到了原始收缩基组和新基组的指数和收缩系数，大家帮忙看一下新基组的指数和收缩系数正确吗？其中原始基函数的指数是确定的。
收缩基组(23s16p9d)/[5s4p2d]中的d轨道
contraction coefficients
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d exponents 3d 4d
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896.6016769 0.0028023867 -0.0011982405
270.0522170 0.0239466016 -0.0101825160
103.5897618 0.1071611278 -0.0469570515
44.4648006 0.2860553095 -0.1251704947
20.0604132 0.4351371340 -0.1861043281
9.3127100 0.3093433157 -0.0251674733
4.1151996 0.0639687114 0.4041332638
1.7732934 -0.0004777154 0.5388841445
0.6961089 0.0005000950 0.1997544651
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新基组(24s17p10d)/[6s5p3d]中的d轨道
contraction coefficients
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d exponents 3d 4d 5d
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896.6016769 0.0028023867 -0.0011982405 0.0000000000
270.0522170 0.0239466016 -0.0101825160 0.0000000000
103.5897618 0.1071611278 -0.0469570515 0.0000000000
44.4648006 0.2860553095 -0.1251704947 0.0000000000
20.0604132 0.4351371340 -0.1861043281 0.0000000000
9.3127100 0.3093433157 -0.0251674733 0.0000000000
4.1151996 0.0639687114 0.4041332638 0.0000000000
1.7732934 -0.0004777154 0.5388841445 0.0000000000
0.6961089 0.0005000950 0.1997544651 0.0000000000
0.3349790 0.0000000000 0.0000000000 1.0000000000
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发表于 Post on 2023-10-15 12:33:11
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