I am working in Gaussian-09 for the optimization of a Pd-based structure. I used B3LYP functional and overall basis set DGDZVP. I used the SCRF method for DMF solvent. My input line was as follows:
%chk=XXXXXXX.chk
%mem=1000MB
%nproc=4
#B3LYP/DGDZVP opt(calcfc,noeigen) freq=noraman scrf(cpcm,solvent=generic,read) 6d pseudo=read
scf=maxcyc=400
XXXXXXX
2 1
........... Molecular specifications ........
at the end of the Molecular specification, given a line space, I used:
C H N O 0
DGDZVP
****
Pd 0
ECP(SDD)
****
Pd 0
ECP(SDD)
Eps=37.219
EpsInf=2.04633025
HbondAcidity=0.00
HbondBasicity=0.74
SurfaceTensionAtInterface=49.56
CarbonAromaticity=0.00
ElectronegativeHalogenicity=0.00
But, unfortunately it produces the error. The error message portion is given as an attachment. Can anyone help me to resolve the issue? Advance thanks for everyone.
Dear Adhikary,
Not sure, till date, whether your problem is solved or not, you add 'gen' to the route section, and delete ECP word before SDD, that is, use only SDD. The problem may be solved.
Best wishes
Thanks all, I am sorry for late. I already solved the problem. Thanks for your very kind concern.
Keshab K. Adhikary
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