I am trying to calculate EOM-CCSDTA singles and doubles contributions.
My approach is, taking this output as an example,
Singles contributions
10a1 (alpha) --- 5b2 (alpha) 0.0392511654
13a1 (alpha) --- 5b2 (alpha) 0.0090749966
14a1 (alpha) --- 5b2 (alpha) 0.0040794204.... more lines ...
I calculated the norm of them, 0.0392511654^2 + 0.0090749966^2 + ... , which will be my singles contribution.
But the problem is that the sum of the singles and doubles contributions is not 1. When I did the same things for EOMCCSD, their summation was 1. Is this because there are some triples contribution in CCSDTA? If so, Is there an option to print the triples contributions?
I attached my CCSDTA input.
Thanks,
Zhe