CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation
- From: Herbert Fruchtl
<herbert.fruchtl---st-andrews.ac.uk>
- Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation
- Date: Tue, 7 Apr 2009 22:25:34 +0100
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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