nopen for biradical singlet
Click here for full thread
Clicked A Few Times
12:57:32 PM PST - Mon, Nov 5th 2012
According to the manual: NOPEN allow the user to specify the number of singly occupied orbitals for a particular calculation
a biradical singlet is a singlet but has two singly occupied orbitals. is NOPEN 1 or 3?
When i set nopen=1, the calculation directed me to a closed-shell singlet state, is it possible to find the biracial singlet? by setting nopen=3?