Error Exit - linearly dependent basis/illegal negative file offset
dtmoore at email.unc.edu
Mon Aug 26 08:43:45 BST 2002
I have had many similar messages in the past .. and, with one exception,
they were always due to an improperly constructed basis set .. especially
when dummy atoms were used. Be very careful about your input symmetry when
doing geometry optimizations ... if an optimization move breaks symmetry,
then you will get an error, which is sometimes (but not always) the "BASIS
LINEARLY DEPENDENT OR WRONG S" error.
The other time I have gotten the error is for single point calculations on
systems with large distances between atoms (6.0 Angstroms are more -- for
example in a PES scan) .. and in this case I think the error is due to a bug
in the symmetry determination routine of the program .. anyway, I was always
able to work around it by rewriting my Z-matrix .. although it was not
always obvious how to do it, so sometimes it took quite a long time to get
one that would work.
Hope this helps,
From: owner-molpro-user at molpro.bham.ac.uk
[mailto:owner-molpro-user at molpro.bham.ac.uk]On Behalf Of Aiko Huckauf
Sent: Thursday, August 22, 2002 11:01 PM
To: molpro-user at molpro.net
Subject: Error Exit - linearly dependent basis/illegal negative file
Dear Sir or Madam,
in my mp2 and ccsd(t) calculations Molpro sometimes stopped with
error messages that do not really help me to understand why.
I have performed a test run using the same input data, varying only
method and/or basis set, with the following results:
MP2 cc-pVDZ works fine
MP2 cc-pVTZ works fine
MP2 cc-pVQZ f_seek: illegal negative file offset on file
T1100017125.TMP, unit 11, offset=-2147479552
MP2 aug-cc-pVTZ ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
MP2 aug-cc-pVQZ ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
CCSD(T) cc-pVDZ works fine
CCSD(T) cc-pVQZ f_seek: illegal negative file offset on file
T1100017166.TMP, unit 11, offset=-2147479552
CCSD(T) aug-cc-pVTZ ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
CCSD(T) aug-cc-pVQZ ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
I am using Molpro 2000.1 on a RedHat Linux 7.0 system (kernel 2.4.18,
AMD Athlon 1333 MHz, 1.5 GB RAM).
I would appreciate very much if somebody could give me a hint at the
causes of the above-mentioned errors (and help me to avoid them).
Thank you very much in advance!
Dr. Aiko Huckauf Department of Chemistry
Fon: 780-492-4635 University of Alberta
Fax: 780-492-8231 Edmonton AB T6G 2G2
E-Mail: Aiko.Huckauf at ualberta.ca Canada
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