Subject: G98: save an intermediate CASSCF wavefunction

From: "Nicolas Ferre'" <[email-masked]>
Date: Mon, 21 Oct 2002 11:59:34 +0200

Dear CCL,

I'd like to know if there's a way to save a CASSCF wavefunction in the
G98's checkpoint file at every iteration of the wavefunction
optimization, in order to restart the calculation if necessary ? The
keyword SCF=SAVE (that corresponds to IOP(5/36=1)) does not seem to work
in the case of a CASSCF calculation. I didn't find any corresponding
thing in the CASSCF source file (l510.F).
Otherwise, is there a way to restart such a calculation from a
read-write file ?

Many thanks.

Nicolas

-- 
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Nicolas FERRE' (PhD)
				 phone/fax : +39-0577-234278
Dipartimento di Chimica
Universita` di Siena             mailto:[email-masked]
via Aldo Moro
53100 SIENA (Italia)             http://ccmaol1.chim.unisi.it/
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