MOLPRO

38 QUASI-DIABATIZATION 276
***,h2s Diabatization
memory,3,m
gprint,orbitals,civector
symmetry,x
orient,noorient
geometry={
s;
h1,s,r1;
h2,s,r2,h1,theta}
basis=avdz
r1=2.5
theta=[92]
r=[2.50,2.55,2.60]
reforb=2140.2
refci=6000.2
savci=6100.2
!noorient should always be used for diabatization
!This basis is too small for real application
!Reference geometry
!Displaced geometries
!Orbital dumprecord at reference geometry
!MRCI record at reference geometry
!MRCI record at displaced geometries
text,compute wavefunction at reference geometry (C2v)
r2=r1
{hf;occ,9,2;wf,18,2,4;
orbital,2100.2}
{multi;occ,9,2;closed,4,1;
wf,18,2;state,2;
natorb,reforb
noextra}
{ci;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
orbital,reforb
save,refci}
!1B1 and 1A2 states
!Save reference orbitals on reforb
!Dont use extra symmetries
!MRCI at reference geometry
!1B1 and 1A2 states
!Use orbitals from previous CASSCF
!Save MRCI wavefunction
Text,Displaced geometries
do i=1,#r
data,truncate,savci+1
r2=r(i)
{multi;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
start,reforb
orbital,3140.2;
diab,reforb
noextra}
{ci;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
orbital,diabatic
save,savci}
e1(i)=energy(1)
e2(i)=energy(2)
{ci;trans,savci,savci
dm,7000.2}
{ci;trans,savci,refci;
dm,7100.2}
{ddr
density,7000.2,7100.2
orbital,3140.2,2140.2
energy,e1(i),e2(i)
mixing,1.2,2.2}
!Loop over different r values
!truncate dumpfile after reference
!Set current r2
!Wavefunction definition
!Starting orbitals
!Dump record for orbitals
!Generate diabatic orbitals relative to reference geometry
!Dont use extra symmetries
!1B1 and 1A2 states
!Use diabatic orbitals
!Save MRCI for displaced geometries
!Save adiabatic energies
!Compute transition densities at R2
!Save transition densities on this record
!Compute transition densities between R2 and R1
!Save transition densities on this record
!Densities for and
!Orbitals for and
!Adiabatic energies
!Compute mixing angle and diabatic energies