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Subject: [NWCHEM] Restarting COSMO?
Date: Fri, 18 Jan 2008 11:46:27 -0700
Message-ID: <FA65AA19114FF14081CFF548A3308C8306F429C6@mail-1a.nrel.gov>
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Thread-Topic: Restarting COSMO?
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From: "Chang, Christopher" <Christopher_Chang@nrel.gov>
To: <nwchem-users@emsl.pnl.gov>
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Hi,

   A COSMO SCF calculation appears to consist of a vacuum-phase SCF
convergence, followed by a solvated-phase SCF convergence. Is there a
mechanism to restart a calculation that stops somewhere in the
solvated-phase calculation? From what I'm seeing, the MO coefficients
from the solvated phase are unfortunately a terrible initial guess for
the vacuum phase, where "RESTART" seems to be picking up.

Thanks,

Chris