VSCF PES for a linear molecule

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Forum Vet

10:14:21 AM PDT - Wed, May 1st 2013
Bug to be fixed in next release
You found a bug, as it is not picking up a keyword that says the molecule is linear. This will be fixed in the upcoming release. In the mean time, you can get it to work by putting: set vib:linear .true. just before the "task scf vscf" line. Bert