Re: state averaging in RASSCF

Posted by Luis Seijo on November 18, 1999 at 01:16:24:

In Reply to: Re: state averaging in RASSCF posted by B. Roos on November 03, 1999 at 13:21:06:

: This is an old problem that has never been fixed.
: So, it is correct that delta orbitals cannot be
: averaged for linear molecules. If someone is
: interested to fix this, it would be welcomed
: (also phi, etc...).

In the mean time, it is also correct to say that proper symmetry adapted calculation in linear moleculs can be performed
by averaging densities in one symmetryb block, if C2 symmetry is used instead of C2v.
The price is, of course, the size of the calculations.

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Comments:
: : This is an old problem that has never been fixed. : : So, it is correct that delta orbitals cannot be : : averaged for linear molecules. If someone is : : interested to fix this, it would be welcomed : : (also phi, etc...). : In the mean time, it is also correct to say that proper symmetry adapted calculation in linear moleculs can be performed : by averaging densities in one symmetryb block, if C2 symmetry is used instead of C2v. : The price is, of course, the size of the calculations.