making caspt2grad work without active. Intermediate checkin (smith part goes though) - currently something is throwing out_of_range
More changes to allow nact = 0. Some fixes included.
a bit more work. - goes through CPCASSCF
bug fix
minor fix
some fixes - now works for nact=0 case. Minor cleanup included.
one of Matthew's issues fixed. Now the code always works for closed shells.
minor comment
superCI is a bit more robust here (for debugging)
minimum change set to accommodate Matthew's latest SMITH
properly adding 1rdm^(1)
quick fix
missing term implemented + one bug fix.
bug fix. (note - I got rid of a correction term in smith. Now both codes are consistent).
I believe Dbar should be this way
newly generated files (xxaa, xcaa, ccaa)
for safety
attempting to make compilation faster
split files
connectedness should be judged in molecule