basis set linear dependency
tejerina at si.fi.ameslab.gov
Wed Feb 27 05:00:00 GMT 2002
I am trying to optimize a molecule (closed shell) using CCSD(T) theory.
After the first cycle the program stops with the following error:
ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
I do not think that any of those causes of the error is correct;
otherwise the error would have appeared earlier: HF calculation, for
Any suggestions to solve that? I would rally appreciate it!!
AmesLab, Iowa State Univ.
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