32.14 Examples

***, ch2                      ! A1 singlet state
geometry={angstrom
c
h1,c,1.117
h2,c,1.117,h1,102.4}
int
hf
multi;occ,4,1,2;closed,1      ! 6 in 6 CASSCF
natorb,,ci,save=3500.2;vbdump
casvb                         ! Overlap-based VB using
save,3200.2                   ! the spin-coupled wavefunction
casvb                         ! Energy-based VB calculation
start,,3200.2;save,3220.2
crit,energy
multi;occ,4,1,2;closed,1      ! Fully variational VB calculation
vb={start,,3220.2;save,3240.2;print,,,,,2}
---

***, lih                      ! Fully variational VB calculation
r=2.8,bohr                    ! and geometry optimization.
basis={
s,1,921.300000,138.700000,31.940000,9.353000,3.158000,1.157000;
k,1.6,0.001367,0.010425,0.049859,0.160701,0.344604,0.425197;
s,1,0.444600,0.076660,0.028640;
p,1,1.488000,0.266700,0.072010,0.023700;
k,1.2,0.038770,0.236257;
s,2,13.36,2.013,0.4538,.1233;
k,1.2,0.032828,0.231204;}
geometry={li;h,li,r}
int;
hf;wf,4,1;
multi
occ,4,0,0,0
closed,0,0,0,0
natorb,,ci,save=3500.2
multi
vb
optg
---