[molpro-user] multi: direct vs. no direct

Fabio Mariotti Fabio.Mariotti at ir.phys.chem.ethz.ch
Thu Aug 12 11:39:21 BST 2004

	Dear Molpro Users,

	I'm trying to run some benchmarks on my local HP-UX ia64
	machine to check disk usage etc..

	I'm running at present a CASSCF(MULTI) calculation.

	I'm ruuning the same job (same input) with and without
	GDIRECT keyword.

	In a "normal" run both calculation converge at the same
	value of energy.

	If I add a GTHRESH card, namely:

	The GDIRECT calculation fails to converge at the MULTI program
	while the NOT DIRECT converges at the previous energy value.

	How the GTHRESH's thresholds affect the GDIRECT calculation?

	Is that a bug?

	Any idea?


Dr. F.Mariotti - mariotti at ir.phys.chem.ethz.ch
ETH Zurich - Honggerberg, Zurich, Switzerland

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