Yesterday, I attended GRRM18 tutorial and have a question.
When SC-AFIR2 is performed (input name: butadiene.com ) to consider dummy EQs, how to understand the Energy in a parenthesis.
For example, EQ2 is dummy EQ with "Energy = -154.769690740354 (-154.850619271653 : 0.000000000000)", please let us know the meanings of -154.769690740354 and -154.850619271653, respectively.
%grep Ene butadiene_EQ_list.log
Energy = -154.864576395665 (-154.864576395665 : 0.000000000000) #EQ0
Energy = -154.859935087313 (-154.859935087313 : 0.000000000000) #EQ1
Energy = -154.769690740354 (-154.850619271653 : 0.000000000000) #EQ2...dummy EQ
Energy = -154.742435832251 (-154.850514028576 : 0.000000000000) #EQ3...dummy EQ
Energy = -154.703735106368 (-154.841020263992 : 0.000000000000) #EQ4...dummy EQ
Thank you in advance.
If my question is inappropriate, please remove the comment.
First, it's a tutorial of GRRM17, not GRRM18.
For the dummy EQs obtained by the SC-AFIR2 calculations, the number before the parentheses corresponds to electronic energy plus the force term of the AFIR function. The first number in the parentheses is (bare) electronic energy.
Prof. Satoshi Maeda
Thank you very much for the clear answer. I understand the differences.
Yes, it was a tutorial for GRRM17. A. Furuhama
And what is the third energy (zero in the excerpt above, but not always)?