<jupyter_start><jupyter_text>H- with GVBGVB works for H2, including proper dissociation. But H- is giving a higher energy using GVB than using HF. I suspect there's a sign problem somewhere, but it's hard to see how such a problem wouldn't also affect H2.<jupyter_code>%matplotlib inline
from pyquante2.scf.mcscf import gvb
from pyquante2.geo.samples import h
from pyquante2.geo.molecule import molecule
from pyquante2.basis.basisset import basisset
from pyquante2.orbman import orbman
import matplotlib.pyplot as plt
Eh = gvb(h)
print Eh
h_m = molecule(atomlist = [(1,0,0,0)],charge=-1,name="H-")
E,orbs = gvb(h_m,maxiter=10,basisname='6-31g',npair=0,verbose=True,
             return_orbs=True)
print "HF energy: ", E
o_hf = orbman(orbs,basisset(h_m,'6-31g'),h_m)
E,orbs = gvb(h_m,maxiter=10,basisname='6-31g',npair=1,verbose=True,
             return_orbs=True,input_orbs=orbs)
print "GVB energy: ", E
o_gvb = orbman(orbs,basisset(h_m,'6-31g'),h_m)

for i in [0,1]:
    print("Orbital %d after HF" % i)
    o_hf[i]
    print("  GVB")
    o_gvb[i]<jupyter_output>**** PyQuante GVB ****
Stoichiometry = H, Charge = -1, Multiplicity = 1
1 H     0.000000     0.000000     0.000000
Nuclear repulsion energy: 0.000
Basis set: 6-31g
  ncore/open/pair: 1,0,0
  occ/bf/orb: 1,2,2
Shell 0
  occupation = 1.00
  orbitals in shell [0]
  couplings to other shells [(2.0, -1.0)]
Starting guess at orbitals:
[[-0.4274  1.2578]
 [-0.6654 -1.1498]]
Shell array: [0]
****
ROTION Delta Matrix
[[ 0.]]
---- 1 :     -0.3678     0.0000    -0.4982     0.6287
ROTION Delta Matrix
[[ 0.]]
---- 2 :     -0.4217     0.0000    -0.4821     0.5424
ROTION Delta Matrix
[[ 0.]]
---- 3 :     -0.4224     0.0000    -0.4782     0.5340
ROTION Delta Matrix
[[ 0.]]
---- 4 :     -0.4224     0.0000    -0.4777     0.5330
ROTION Delta Matrix
[[ 0.]]
---- 5 :     -0.4224     0.0000    -0.4777     0.5329
Energy converged
HF energy:  -0.42244192371
**** PyQuante GVB ****
Stoichiometry = H, Charge = -1, Multiplicity = 1
1 H     0.000000     0.000000     0.000000
Nuclear repulsion energy: 0.000
Basis s[...]
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