CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation
- From: "N Awasthi" <neha.awasthi-$-gmail.com>
- Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation
- Date: Tue, 7 Apr 2009 12:04:37 -0400
Sent to CCL by: "N Awasthi" [neha.awasthi(0)gmail.com]
[From Admin Jan: Message was truncated and is being resent]
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
...
...
...
...
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 8192
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40960
End 65536
End1 65536
Wr Pntr 40960
Rd Pntr 40960
Length 24576
Error termination in NtrErr:
NtrErr Called from FileIO.
=================================================================
Here is my input file:
---------------------------------------
%NProcShared=8
%chk=NO2uccsd
#P B3LYP/6-311+G(2d,2p) Opt=Z-matrix SCF=Tight
Nitrogen dioxide
0 2
--Link1--
%NProcShared=8
%chk=NO2uccsd
#P UCCSD-T/aug-cc-pVDZ Opt=Z-matrix SCF=QC Guess=Read Geom=Check
Nitrogen dioxide freq
0 2
--Link1--
%NProcShared=8
%chk=NO2uccsd
#P UCCSD-T/aug-cc-pVDZ Freq SCF=QC Guess=Read Geom=Check
Nitrogen dioxide freq
0 2
=======================================
could someone help me ? also point out how one should do these CCSD calculations
with pVDZ basis sets ?
many thanks
Neha