Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Silver NHC carbene
I am trying to optimize geometry of a N-substituted benzimidazolium derived carbene silver complex [(NHC)2Ag]AgBr2. I am starting with 6-31G basis with LanL2dz-ecp for Ag. I am always getting "FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED". I am attaching the firefly input and .mol files. Any idea how to proceed?
| ||This message contains the 11 kb attachment|
[ NHCAGBR2_2.inp ] Firefly input
Sat Jan 23 '16 8:36am
This message read 525 times