AFIRサンプル

EQ list in SC-AFIR2 calculation

4 EQ list in SC-AFIR2 calculation
Ayako Furuhama July 3, 2018, 1:21 p.m. #44

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.

  • Sorry
    Ayako Furuhama

    If my question is inappropriate, please remove the comment. 

     

  • Re:
    Satoshi Maeda

    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.

  • Thank you
    Ayako Furuhama

    Prof. Satoshi Maeda

    Thank you very much for the clear answer. I understand the differences.

    Yes, it was a tutorial for GRRM17. A. Furuhama

  • Third energy?
    Matthew Addicoat

    And what is the third energy (zero in the excerpt above, but not always)?

    Many thanks,
    Matt