In a trial, I am trying to calculate NICS (0 and 1) values for benzene ring using gaussian09. I have placed the ghost atoms at the center, 1A, and 2A above the rings. On using the method/basis set (wb97xd/6-311+G(d,p)).
My input is as follows,
%nprocshared=1
%mem=1GB
%chk=C6H6_nics.chk
%NoSave
#p wb97xd/6-311+G(d,p) NMR=giao iop(10/46=1)
C6H6_nics
0 1
6 0.155996996 0.000000000 -2.857774542
6 -1.000071697 -0.354690359 -2.159610542
6 1.312065689 0.354690359 -2.159610542
1 -1.899496803 -0.630640582 -2.702783542
1 2.211490795 0.630640582 -2.702783542
6 -1.000071697 -0.354690359 -0.763280542
6 1.312065689 0.354690359 -0.763280542
1 -1.899496803 -0.630640582 -0.220107542
1 2.211490795 0.630640582 -0.220107542
6 0.155996996 0.000000000 -0.065116542
1 0.155996996 0.000000000 1.021230458
1 0.155996996 0.000000000 -3.944121542
0 0.085353768 -0.021673861 -1.445024805
0 0.511721392 -0.938664813 -1.445024805
0 0.871971308 -1.873305179 -1.412183332
when I run the job, I am getting the following error.
Standard basis: 6-311+G(d,p) (5D, 7F)
Warning: center 13 has no basis functions!
Warning: center 14 has no basis functions!
Warning: center 15 has no basis functions!
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
168 basis functions, 264 primitive gaussians, 174 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.2409310307 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= 0 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= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 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 C:\G09W\l301.exe at Wed Jan 20 14:18:44 2021.
Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
When I run the same input with b3lyp the job gets terminated normally.
I do not understand why this happening with wb97xd.
Kindly enlighten me on how to overcome this error..
Thanking you in advance
Hi
It seems that Gaussian has sometimes problems when defining the ghost atoms with numbers (i.e. 0). Try writing the coordinates with the element symbols (Bq for ghost atoms) and the problem will go away. For example:
C 0.155996996 0.000000000 -0.065116542
H 0.155996996 0.000000000 1.021230458
H 0.155996996 0.000000000 -3.944121542
Bq 0.085353768 -0.021673861 -1.445024805
Hope this helps,
Martí
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