Error Exit - linearly dependent basis/illegal negative file offset
aiko.huckauf at ualberta.ca
Thu Aug 22 22:00:46 BST 2002
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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