| 10:39:11 AM PST - Wed, Feb 1st 2012 |
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Short answer: yes. Note, TCE does only do numerical gradients.
Bert
Quote: Feb 1st 3:31 pmHi,
Do I understand correctly that MBPT4 is equivalent to MP4 for the ground state?
So, can I change the code
mp2
tight
freeze atomic
end
task MP2 optimize
to
TCE
MBPT4
freeze atomic
end
task TCE optimize
for geometry optimization, taking into account the MP4 correlation? |