I tried to use pseudo potential for the Zn atoms but it is very slow. After 10 days the geometry is as same as the starting point. Please help me to solve the problem.
my input file is
%nprocshared=8
%mem=6GB
%chk=0001-2-H-Car-pseudo.chk
#p opt=(modredundant,maxcycle=2048) b3lyp/genecp scf=(qc,maxcycle=1024,vshift)
Title Card Required
0 1
the Cartesian coordinates of the atoms
the redundant-fixed coordinates
O H C 0
LANL2DZ
****
Zn 0
LANL2DZ
****
Are You using periodic boundary conditions? What is the size of the crystal (no of atoms)? Gaussian can be sometimes really slow with periodic calculations even for moderately large systems. Also, make sure that the tarting geometry makes sense.
Additionally, using LANL2DZ on O, H and C seems quite strange to me ... but it's definitely not the problem here.
SCF=QC might be your problem there as it is really slow. Anyway, for more info on the matter, could you just show us where your geometry convergence is right now? Open the log file and look for the last "Converged?" and just copy-paste the table after it here. We could get an idea of what is going on.
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry