Auxiliary basis set
Hello I am struggling to optimize a Sn based complex via a standard procedure described in the manual. The previously optimized geometry in another software just explodes. I saw that there is a way to use another initial guess due the tin presence. Is it worth using auxiliary basis set? I was using def2_svp or def2_tzvp basis set. Here is my .dal input:
**DALTON INPUT
.Max IT
100
.OPTIMIZE
*OPTIMIZE
.Max IT
500
*MOLBAS
.R12AUX
**WAVE FUNCTIONS
.DFT
PBE0
*SCF INPUT
.MAX DIIS
500
*ORBITAL INPUT
.MOSTART
H1DIAG
**END OF INPUT
And my .mol input:
BASIS def2_svp def2_tzvp
OPT PBE0/def2_svp calculation on Sn
Auxiliary basis: def2_tzvp
Atomtypes=5 Generators=1 2
Charge=8.0 Atoms=3 Set=1
X
X
X
Charge=7.0 Atoms=1 Set=1
X
Charge=6.0 Atoms=21 Set=1
X
Charge=1.0 Atoms=19 Set=1
X
Charge=50.0 Atoms=1 Set=2
X
The calculation starts but rapidly just freezes. What am I doing wrong? Thanks in advance
Edited by Jógvan Magnus Haugaard Olsen