Hi,
I want to increase the number of guess vectors in fci calculation so that I could calculate more roots? Can this be done, if so, how?
Hi,
I want to increase the number of guess vectors in fci calculation so that I could calculate more roots? Can this be done, if so, how?
Here is the documentation on Psi4’s CI:
http://www.psicode.org/psi4manual/master/detci.html
The keyword you are looking for is num_roots
.