MOLPRO

5 INTRODUCTORY EXAMPLES 29
***,H2O potential
symmetry,x
!use cs symmetry
geometry={
o; !z-matrix
h1,o,r1(i);
h2,o,r2(i),h1,theta(i) }
basis=vdz
!define basis set
angles=[100,104,110]
!list of angles
distances=[1.6,1.7,1.8,1.9,2.0] !list of distances
i=0 !initialize a counter
do ith=1,#angles
!loop over all angles H1-O-H2
do ir1=1,#distances
!loop over distances for O-H1
do ir2=1,ir1
!loop over O-H2 distances(r1.ge.r2)
i=i+1
!increment counter
r1(i)=distances(ir1)
!save r1 for this geometry
r2(i)=distances(ir2)
!save r2 for this geometry
theta(i)=angles(ith)
!save theta for this geometry
hf;
!do SCF calculation
escf(i)=energy
!save scf energy for this geometry
ccsd(t);
!do CCSD(T) calculation
eccsd(i)=energc
!save CCSD energy
eccsdt(i)=energy
!save CCSD(T) energy
enddo
!end of do loop ith
enddo
!end of do loop ir1
enddo
!end of do loop ir2
{table,r1,r2,theta,escf,eccsd,eccsdt !produce a table with results
head, r1,r2,theta,scf,ccsd,ccsd(t) !modify column headers for table
save,h2o.tab
!save the table in file h2o.tab
title,Results for H2O, basis $basis !title for table
sort,3,1,2}
!sort table
http://www.molpro.net/info/current/examples/h2o_pes_ccsdt.com
This produces the following table.
Results for H2O, basis VDZ
R1 R2 THETA SCF CCSD CCSD(T)
1.6 1.6 100.0 -75.99757338 -76.20140563 -76.20403920
1.7 1.6 100.0 -76.00908379 -76.21474489 -76.21747582
1.7 1.7 100.0 -76.02060127 -76.22812261 -76.23095473
...
2.0 1.9 110.0 -76.01128923 -76.22745359 -76.23081968
2.0 2.0 110.0 -76.00369171 -76.22185092 -76.22537212
You can use also use DO loops to repeat your input for different methods.