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使用Gaussian16自定义基组，输出文件中基组的系数不同，请问这是我输入的格式问题吗？
输入文件
%chk=uGAUorb.chk
%mem=90GB
%nprocshared=36
# 6d 10f genecp nosymm upbe1pbe scf=(maxcycle=120,xqc) scfcyc=999 pop=full IOp(3/24=1)
Title Card Required
0 1
Fe 0.04379120 -0.04849457 0.03454395
O 1.64539120 -0.04849457 0.03454395
Fe 0
S 3 1.00
6.4220000 -0.3927882
1.8260000 0.7712643
0.7135000 0.4920228
S 4 1.00
6.4220000 0.1786877
1.8260000 -0.4194032
0.7135000 -0.4568185
0.1021000 1.1035048
S 1 1.00
0.0363000 1.0000000
P 3 1.00
19.4800000 -0.0470282
2.3890000 0.6248841
0.7795000 0.4722542
P 1 1.00
0.0740000 1.0000000
P 1 1.00
0.0220000 1.0000000
D 4 1.00
37.0800000 0.0329000
10.1000000 0.1787418
3.2200000 0.4487657
0.9628000 0.5876361
D 1 1.00
0.2262000 1.0000000
****
O 0
6-31G*
****
Fe 0
FE-ECP 2 10
d potential
3
1 392.6149787 -10.0000000
2 71.1756979 -63.2667518
2 17.7320281 -10.9613338
s-d potential
5
0 126.0571895 3.0000000
1 138.1264251 18.1729137
2 54.2098858 339.1231164
2 9.2837966 317.1068012
2 8.6289082 -207.3421649
p-d potential
5
0 83.1759490 5.0000000
1 106.0559938 5.9535930
2 42.8284937 294.2665527
2 8.7701805 154.4244635
2 8.0397818 -95.3164249
输出文件截取
*******************************************************************************************************************************
ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS *
*******************************************************************************************************************************
* FUNCTION SHELL SCALE * *
ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF *
*******************************************************************************************************************************
Fe 0.08275 -0.09164 0.06528 *
1 S 1.00
0.182600D+01-.774426D-010.000000D+000.000000D+000.000000D+00
0.713500D+00-.130105D+000.000000D+000.000000D+000.000000D+00*
0.102100D+000.143371D+000.000000D+000.000000D+000.000000D+00*
2 S 1.00 *
0.642200D+01-.112933D+010.000000D+000.000000D+000.000000D+00
0.182600D+010.863453D+000.000000D+000.000000D+000.000000D+00*
0.713500D+000.272233D+000.000000D+000.000000D+000.000000D+00*
3 S 1.00 *
0.363000D-010.592707D-010.000000D+000.000000D+000.000000D+00
4- 6 P 1.00 *
0.194800D+020.000000D+00-.274337D+010.000000D+000.000000D+00
0.238900D+010.000000D+000.264551D+010.000000D+000.000000D+00*
0.779500D+000.000000D+000.493044D+000.000000D+000.000000D+00*
7- 9 P 1.00 *
0.740000D-010.000000D+000.550148D-010.000000D+000.000000D+00
10- 12 P 1.00 *
0.220000D-010.000000D+000.120773D-010.000000D+000.000000D+00
13- 18 D 1.00 *
0.370800D+020.000000D+000.000000D+000.301717D+020.000000D+00
0.101000D+020.000000D+000.000000D+000.168344D+020.000000D+00*
0.322000D+010.000000D+000.000000D+000.571711D+010.000000D+00*
0.962800D+000.000000D+000.000000D+000.905120D+000.000000D+00*
19- 24 D 1.00 *
0.226200D+000.000000D+000.000000D+000.122116D+000.000000D+00
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发表于 Post on 2023-9-19 10:17:47
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