A plugin of psi4 for improved virtual orbital (STEX)
Usage: compile by typing
psi4 --plugin-compile
make
Include ivo directory in $PATHONPATH or state sys.path in psi4 input file.
Then in input file, add
import ivo
set ivo {
print 1 # 1 for regular printing, 2 for debug
hole 0 # 0 for the first MO. Using 1, 2 for other MOs.
}
energy('ivo')
Currently, it only works for close shell molecules.