Dear molpro sers<br> 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<br>
<br><pre>**<b>*,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<br><br>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.<br></b><br>{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)<br><br>i would like to give heartiest thanks well in advance  <br clear="all"></pre><div>thanks <br>yours sincerely<br>Diwaker<br>Research Scholar<br>
School of Basic sciences<br>Indian Institute of technology Mandi(H.P)<br>+919736660660<br>Email Id-:<br><a href="mailto:diwakerphysics@gmail.com" target="_blank">diwakerphysics@gmail.com</a><br><a href="mailto:diwakerphysics@yahoo.in" target="_blank">diwakerphysics@yahoo.in</a><br>
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