MOLPRO

38 QUASI-DIABATIZATION 278
***,h2s Diabatization and NACME calculation
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=[2.55,2.60]
dr=[0,0.01,-0.01]
reforb1=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
!Samll displacements for finite difference NACME calculation
!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,reforb1
noextra}
{ci;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
orbital,reforb1
save,refci}
!1B1 and 1A2 states
!Save reference orbitals on reforb1
!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
reforb=reforb1
do j=1,3
r2=r(i)+dr(j)
{multi;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
start,reforb
orbital,3140.2+j;
diab,reforb
noextra}
reforb=3141.2
{ci;occ,9,2;closed,4,1;
wf,18,2,0;state,2;
orbital,diabatic
save,savci+j}
eadia=energy
if(j.eq.1) then
e1(i)=energy(1)
e2(i)=energy(2)
end if
{ci;trans,savci+j,savci+j;
dm,7000.2+j}
!Loop over different r values
!truncate dumpfile after reference
!Loop over small displacements for NACME
!Set current r2
!Wavefunction definition
!Starting orbitals
!Dumprecord for orbitals
!Generate diabatic orbitals relative to reference geometry
!Dont use extra symmetries
!Use orbitals for j=1 as reference for j=2,3
!Use diabatic orbitals
!Save MRCI for displaced geometries
!Save adiabatic energies for use in ddr
!Save adiabatic energies for table printing
!Compute transition densities at R2+DR(j)
!Save transition densities on this record