CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation



 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl++st-andrews.ac.uk]
 It might be the old problem that for a numerical optimization the geometry must
 be specified as a symbolic Z-matrix (i.e. with variables).
 HTH,
   Herbert
 Quoting "N Awasthi neha.awasthi _ gmail.com"
 <owner-chemistry()ccl.net>:
 >
 > Sent to CCL by: "N  Awasthi" [neha.awasthi++gmail.com]
 > Hello,
 >
 > I always get errors while I try to perform the following CCSD-T calculation
 > with G03. I have already optimized the structure on lower levels of theory.
 > The B3LYP part (1st one) is completed without errors. See the input file
 > below. The .chk file name is correct, and it exists in the dir.
 >
 > Here is the error in the UCCSD part:
 > ====================================================================
 > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
 >  NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
 >  INITIALIZATION PASS
 >  FileIO operation on non-existent file.
 > FileIO: IOper= 2 IFilNo(1)=  -507 Len=      260004 IPos=           0 Q=
 >    6588608>
 >
 >
 --
 Herbert Fruchtl
 EaStCHEM Fellow
 School of Chemistry
 University of St Andrews
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