43.15 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}}
---
***,n2s2 (model a)            ! Variational calculation for N2S2.
v=2.210137753 bohr
geometry={ n, -v, 0, 0;       ! NOTE: other choices of active space
           n, +v, 0, 0;       ! give alternative (competing) models.
           s, 0, -v, 0;
           s, 0, +v, 0}
basis=VTZ
hf
{multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0; natorb,,ci,save=3500.2}
{multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0;
{vb; start,3500.2; scorr}}
---
***, lih                      ! Fully-variational VB calculation
r=2.8 bohr                    ! and geometry optimization.
geometry={li;h,li,r}
basis={
s,1,921.300000,138.700000,31.940000,9.353000,3.158000,1.157000;
c,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;
c,1.2,0.038770,0.236257;
s,2,13.36,2.013,0.4538,.1233;
c,1.2,0.032828,0.231204}
hf
{multi; occ,4,0,0,0; closed,0,0,0,0; natorb,,ci,save=3500.2}
{multi; occ,4,0,0,0; closed,0,0,0,0;
{vb; start,3500.2}}
optg
---


molpro@molpro.net 2018-09-18