From owner-chemistry@ccl.net Tue Apr  7 17:35:00 2009
From: "Herbert Fruchtl herbert.fruchtl%a%st-andrews.ac.uk" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation
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X-Original-From: Herbert Fruchtl <herbert.fruchtl---st-andrews.ac.uk>
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Date: Tue,  7 Apr 2009 22:25:34 +0100
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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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