gasrou

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luciaw

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gasrou

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lucia6

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lucia_csf

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gasdir2

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 WORK calls

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 adding dra to write ga to disk

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...EJB

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HvD: If one changes uses the set directive to swap geometries and the
geometries have the same number of atoms, then COSMO would use the atom
radii of the old geometry. I.e. incorrect radii would be put on the atoms
of the second geometry. 
The fix is to store with COSMO for which geometry the parameters are valid.
If the current geometry does not match that geometry all the radii are
deleted from the RTDB. This way the correct defaults are used. If the
radii are specified in the COSMO input block then the data will be stored
along with the correct geometry name. In that case the radii from the RTDB
will be used.


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HvD: Set zeta to 0.85 by default. This value seems to produce reasonable
Born solvation energies for +1 ions. For -1 ions zeta should be quite a bit
smaller. However, this seems to distort the proportionality quite a bit.
In practice the solvation energy is strongly dependent on the ion radii.
The problems with the -1 ions suggest that maybe the ion radii are more
problematic than the value of zeta.


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missing names in the cr_eomccsd_t GNUmakefile

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Checking in bug fixes for precalc2 and gencon, incorrect array access. Effect negligible on energy though

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Cleanup of incomplete gamma function routine

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HvD: Optimized COSMO zeta to reproduced the NWChem 6.1.1 results as closely
as possible. This gives a zeta of 0.98. Trying to optimize zeta to get the
Born solvation energies right was tricky because that might require
re-optimizing the atom radii as well. That would change the results 
significantly from what the code would have given previously, effectively
ripping a whole can of worms open. So this is the best option that limits
impact.


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...EJB

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...EJB

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...EJB

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...EJB

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...EJB

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