H2 @ direct CCSD(T)/6-31G* fails

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Unique to diatomic hydrogen.

Fails with direct CCSD(T), reports Out Of Memory error irrespective of generous allocation.
Succeeds using TCE.
Succeeds using 6-31G** or larger Pople basis set.

Test script reproduces failure:

start H2
#memory 10 gb
print all

title "H2"
charge 0

geometry units angstroms print xyz
symmetry C1
H -0.372 0.0 0.0
H 0.372 0.0 0.0
end

basis
H library 6-31G**
end

#succeeds
task ccsd(t) energy

unset "basis:*"

basis
H library 6-31G*
end

# FAILS
task ccsd(t) energy

-drh

Forum Vet
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Posts 913
Thanks for the bug report.

It might be a memory leak.
Edited On 11:26:09 AM PDT - Fri, Jul 17th 2015 by Edoapra

Forum Vet
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fix checked into the svn repository

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Quote:Edoapra Jul 17th 1:14 pm
fix checked into the svn repository
(*blink!*)
That was quite fast.
Thank you very much.

-drh


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