[molpro-user] projecting out basis functions with small eigenvalues of the metric

[Alexander Sokolov]

Hello Molpro Users,

I'm running computations with large diffuse basis sets and have convergence problems due to the linear dependencies. The eigenvalues of the metric are smaller than 1.0d-8. Is there a way to request Molpro to project out the basis functions with small eigenvalues of the metric, so I can avoid the linear dependency problem?

--
Thank you,

Alexander Sokolov
Center for Computational Quantum Chemistry
The University of Georgia
Athens, GA
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