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:
gthresh,oneint=1.0E-15,twoint=1.0E-15,zero=1.0E-15,prefac=1.0E-20;
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?
Thanks
Fabio
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Dr. F.Mariotti - [EMAIL PROTECTED]
ETH Zurich - Honggerberg, Zurich, Switzerland
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