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Hi, CClers,
When I optimized (FH-NH3)(H2O)6 using PCM model in Gaussian98,
I met the following error:
-------------------------- Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PEDRA: too many spheres; increase Omega Error termination via Lnk1e in /data4/g98/l502.exe. -------------------------- Could you please to tell me how to resolve it?
Actually the problem was asked for several times in CCL. The following is an answer. However I am not sure to it. -------------------------- Taking a look at the Gaussian source, your job died in link 502, the error coming from utilnz.F where you have exceeded the value of MxSph, which is passed to the executable at compile time from the makefile as DEFMXSPH which is one of several things set by PCMDIM. You might try increasing DEFMXSPH to something larger than 250 and recompiling, though I have no idea whether this will break something else. This looks like it is set the same way in all of the *.make files in the bsd directory. Hope that helps - John -------------------------- Best regards,
Zhiji Cao
Department of Chemistry, Xiamen University, China |