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标题: 算NICS时出现的l301报错 [打印本页]

作者
Author: 妖灵灵 时间: 2023-6-15 18:48
标题: 算NICS时出现的l301报错
老师您好，我在按照这篇帖子将核独立化学位移(NICS)分解为sigma和pi轨道的贡献 - 思想家公社的门口：量子化学·分子模拟·二次元 (sobereva.com)做NICS的时候，出现了以下报错：
1、这是我的输入文件：
%oldchk=1st-stable-opt.chk
%chk=1st.chk
%mem=24GB
%nproc=24
#P wb97xd/gen NMR pop=nboread guess=read

Title Card Required

0 1

B C N
def2tzvp
****
19 20 0  //设定虚原子的基函数
S 1 1.0
0.005 1.
****

$NBO NCS <XYZ MO> $END

2、输出文件报错：
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry C6B6N6
Framework group  C1[X(C6B6N6)]
NumDoF:  NAt= 18 NAtoms= 20
Deg. of freedom    0
Full point group                C1    NOp 1
Rotational constants (GHZ):          0.3212182          0.3212182          0.1606091
Leave Link  202 at Thu Jun 15 18:05:11 2023, MaxMem=  3221225472 cpu:             1.1 elap:             0.1
(Enter /THFS/home/zhangdy/software/g16/l301.exe)
General basis read from cards:  (5D, 7F)
Centers:    1    4    7    10    13    16    2    5    8    11
Centers:    14    17    3    6    9    12    15    18
def2tzvp
****
Centers:    19    20
S 1 1.0
   Exponent=  5.0000000000D-03 Coefficients=  1.0000000000D+00
****
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
560 basis functions, 920 primitive gaussians, 650 cartesian basis functions
54 alpha electrons    54 beta electrons
   nuclear repulsion energy    786.4368355298 Hartrees.
IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=121
HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
R6DC6: No C6 coefficient available for IA=  0
Error termination via Lnk1e in /THFS/home/zhangdy/software/g16/l301.exe at Thu Jun 15 18:05:11 2023.
Job cpu time:    0 days  0 hours  0 minutes 11.8 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.7 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    45 Scr=    1

（结束）

谢谢老师！

作者
Author: ionexchangeC 时间: 2023-6-15 19:02
写IOp(3/124=4)取消使用色散校正，对结果没影响

作者
Author: snljty2 时间: 2023-6-15 20:47
http://bbs.keinsci.com/thread-15540-1-1.html

作者
Author: 妖灵灵 时间: 2023-6-16 10:49

ionexchangeC 发表于 2023-6-15 19:02
写IOp(3/124=4)取消使用色散校正，对结果没影响

多谢，我去试试

作者
Author: 妖灵灵 时间: 2023-6-16 10:50

snljty2 发表于 2023-6-15 20:47
http://bbs.keinsci.com/thread-15540-1-1.html

多谢

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