我必须使用 LANL2DZpd 基组。可以从EMSL Basis Set Exchange获得。
但试图计算简单的 Me2Se 分子：
%chk=test.chk
%NProcShared=12
%mem=64300MB
# B3lyp/gen pseudo=read opt freq scale=0.9806 Freq NMR=GIAO pop=(Full)
Me2Se
0 1
6 0.000000000 1.497766000 -0.847272000
34 0.000000000 0.000000000 0.488258000
6 0.000000000 -1.497766000 -0.847272000
1 0.000000000 2.433261000 -0.280015000
1 0.898342000 1.445398000 -1.468371000
1 -0.898342000 1.445398000 -1.468371000
1 0.000000000 -2.433261000 -0.280015000
1 -0.898342000 -1.445398000 -1.468371000
1 0.898342000 -1.445398000 -1.468371000
H 0
S 3 1.00
19.2384000 0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
S 1 1.00
0.1776000 1.0000000
S 1 1.00
0.0498000 1.0000000
P 1 1.00
0.3560000 1.0000000
****
C 0
S 7 1.00
4233.0000000 0.0012200
634.9000000 0.0093420
146.1000000 0.0454520
42.5000000 0.1546570
14.1900000 0.3588660
5.1480000 0.4386320
1.9670000 0.1459180
S 2 1.00
5.1480000 -0.1683670
0.4962000 1.0600910
S 1 1.00
0.1533000 1.0000000
P 4 1.00
18.1600000 0.0185390
3.9860000 0.1154360
1.1430000 0.3861880
0.3594000 0.6401140
P 1 1.00
0.1146000 1.0000000
P 1 1.00
0.0311000 1.0000000
D 1 1.00
0.5870000 1.0000000
****
Se 0
S 2 1.00
1.0330000 -3.3224095
0.6521000 3.6003462
S 1 1.00
0.1660000 1.0000000
P 2 1.00
2.3660000 -0.1185522
0.3833000 1.0414320
P 1 1.00
0.1186000 1.0000000
P 1 1.00
0.0328000 1.0000000
D 1 1.00
0.3630000 1.0000000
****
! Elements References
! -------- ----------
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
!
SE 0
SE-ECP 3 28
f-ul potential
5
1 433.1931336 -28.0000000
2 83.8952157 -214.3841762
2 18.5839139 -65.6918782
2 5.3955286 -24.6153932
2 1.7474326 -2.4481497
s-ul potential
5
0 202.8986193 3.0000000
1 78.3820487 62.0295390
2 35.0753037 258.8555984
2 10.8769543 118.7800153
2 2.8005941 38.2355279
p-ul potential
5
0 44.3011875 5.0000000
1 20.3874206 24.7973458
2 23.1889948 63.7575640
2 7.9777664 79.0512831
2 2.2988146 22.9520183
d-ul potential
5
0 73.3628263 3.0000000
1 48.3835618 22.4705907
2 25.6297211 140.5492887
2 7.1705822 63.5781835
2 1.3639538 7.0753614
我得到这样的几何图形：
C 0.000000000 0.717597000 -0.898755000
Se 0.000000000 0.000000000 -0.628062000
C 0.000000000 -0.717597000 -0.898755000
H 0.000000000 -0.012348000 -0.279085000
H 0.743639000 1.161241000 -1.164015000
H -0.743639000 1.161241000 -1.164015000
H 0.000000000 0.012348000 -0.279085000
H -0.743639000 -1.161241000 -1.164015000
H 0.743639000 -1.161241000 -1.164015000]
我做错了什么以及如何解决？