I’m doing CCSD(T) calculations (for both transition and ground state geometries) on a series of small molecules in Gaussian09. Several similar calculations terminated without any problems but one TS calculation and one ground state calculation gave me this error after about 20 minutes.
HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE
TAKING P-RFO STEP
SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE
VALUE TAKEN LAMDA= 3.41177479
SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES
UNABLE TO DETERMINE LAMDA IN FmD114
Without these remaining calculations, several months’ worth of work is incomplete. I will appreciate any suggestions. I’ve searched a lot of chemistry forums, but nobody seems to know the solution.
Here’s my route section for the TS calculation:
#p opt=(ts,z-matrix,noeigentest) freq=noraman rccsd(t)/genecp nosymm maxdisk=15950MB
Route section for the ground state calculation:
#p opt=(z-matrix,noeigentest) freq=noraman rccsd(t)/genecp maxdisk=15950MB