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专业: 原子和分子物理

[求助] NBO计算出错：Subroutine NAOANL could not find a d-type valence orbital 已有1人参与

Subroutine NAOANL could not find a d-type valence orbital on atom Ba 1.
IVAL :  1  1  1  1    M :  1    LA :  1
Error
Error termination via Lnk1e in /public/home/zhangs/g09/l607.exe at Sun Jul  6 05:03:31 2014.

在小木虫网站哈桑类似这样的错误不少，曾经有人说加上关键词：iop(6/76=8)即可解决，但是我试着加上也不行。下面是我的输入文件，请帮忙看看哪里写错了：

%chk=1013.chk
%nprocs=8
%mem=16GB
# ub3lyp/genecp geom=connectivity pop=(nbo,savenbo) iop(6/76=8) scf=maxcycle=400

1 Energy

0 3
  Ba             -1.07784430 -0.55389222 0.00000000
  Si                0.17964072 -0.58383234 0.00000000

1
2

Si  0
6-311+g(d)
****
Ba    0
S 3 1.00
   0.8699000          -2.2549747
   0.6676000             2.5145786
   0.1982000             0.5775184
S 4 1.00
   0.8699000             2.0391383
   0.6676000          -2.3717712
   0.1982000          -1.2758006
   0.0823000             1.1703346
S 1 1.00
   0.0231000             1.0000000
P 3 1.00
   1.6050000          -0.1626403
   0.4790000             0.6971289
   0.1818000             0.4505107
P 2 1.00
   0.1804000          -0.2642537
   0.0476000             1.1347212
P 1 1.00
   0.0192000             1.0000000
****

BA    0
BA-ECP    3    46
f-ul potential
  6
0 620.9690488          -0.0834652
1 146.3648826          -33.3257671
2    42.3207114          -190.8607232
2    11.2135151          -55.1984172
2    3.6963891          -18.0236340
2    1.3169502          -2.1978281
s-ul potential
  4
0 140.3669200             2.8131160
1    39.1436547          55.3050626
2    12.9553493          149.5513402
2    2.4308751          50.5078553
p-ul potential
  5
0    99.4922261             4.9191812
1    68.2711309          39.3872075
2    36.1518181          335.0753584
2    10.1051537          131.2535153
2    2.0232648          36.3175025
d-ul potential
  5
0    95.2752536             2.9764140
1    34.6604608          46.0571141
2    15.4891040          117.1658588
2    5.0015895          54.0130815
2    1.3236266          15.5784906

****

Ba  0
lanl2dz ecp

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