[molpro-user] query

[diwaker kumar]

Dear molpro sers
 i am new to molpro and i need to do some calculations for calculating
diabtic orbitals and as well diabatic states of some molecules. i went
through the manual of the molpro and study the following example

****,H2S diabatic A" states

basis=VDZ                               !use cc-pVDZ basis set
symmetry,x,planeyz                      !use Cs symmetry & fix
orientation of the molecule
orient,noorient                         !dont allow automatic reorientation
geometry={s;h1,s,r1;h2,s,r2,h1,theta}   !Z-matrix geometry input

gprint,orbitals,civector                !global print options

text,reference calculation for C2V
theta=92.12,r1=2.3,r2=2.3               !reference geometry

{hf;occ,7,2;wf,18,1}                    !scf calculation for ground state

{multi;occ,9,2;closed,4,1;              !define active and inactive spaces
wf,18,2;state,2;                        !two A" states (1B1 and 1A2 in C2v)
orbital,2140.2}                         !save orbitals to 2140.2
reforb=2140.2

text,calculations at displaced geometries

rd=[2.4,2.5,2.6]                        !define a range of bond distances

do i=1,#rd                              !loop over displaced geometries

r2=rd(i)                                !set r2 to current distance

{multi;occ,9,2;closed,4,1;              !same wavefunction definition
as at reference geom.
wf,18,2;state,2;
orbital,2141.2                          !save new orbitals to record
diab,reforb}                            !compute diabatic orbitals
using reference orbitals
                                        !stored on record reforb
reforb=2141.2                           !set variable reforb to the
new orbitals.
enddo

it would be of great help if some one can explain me the input given
below in detail, how OCC and wavefunction card is defined in this
section.
*
{hf;occ,7,2;wf,18,1}                    !scf calculation for ground state

{multi;occ,9,2;closed,4,1;              !define active and inactive spaces
wf,18,2;state,2;                        !two A" states (1B1 and 1A2 in C2v)

i would like to give heartiest thanks well in advance

thanks
yours sincerely
Diwaker
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
+919736660660
Email Id-:
diwakerphysics at gmail.com
diwakerphysics at yahoo.in
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