MBPT4 = MP4


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  • Guest -
10:39:11 AM PST - Wed, Feb 1st 2012
Short answer: yes. Note, TCE does only do numerical gradients.

Bert

Quote: Feb 1st 3:31 pm
Hi,

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?