MOLPRO

5 INTRODUCTORY EXAMPLES 27
***,h2o
!A title
r=1.85,theta=104
!set geometry parameters
geometry={o;
!z-matrix geometry input
h1,O,r;
h2,O,r,H1,theta}
basis=vtz
!use VTZ basis
hf
!closed-shell scf
ccsd(t)
!do ccsd(t) calculation
casscf
!do casscf calculation
mrci
!do mrci calculation
http://www.molpro.net/info/current/examples/h2o_mrci_vtz.com
5.6 Tables
You may now want to print a summary of all results in a table. To do so, you must store the
computed energies in variables:
***,h2o
!A title
r=1.85,theta=104
!set geometry parameters
geometry={o;
!z-matrix geometry input
h1,O,r;
h2,O,r,H1,theta}
basis=vtz
!use VTZ basis
hf
!closed-shell scf
e(1)=energy
!save scf energy in variable e(1)
method(1)=program
!save the string ’HF’ in variable method(1)
ccsd(t)
e(2)=energy
method(2)=program
casscf
e(3)=energy
method(3)=program
mrci
e(4)=energy
method(4)=program
!do ccsd(t) calculation
!save ccsd(t) energy in variable e(2)
!save the string ’CCSD(T)’ in variable method(2)
!do casscf calculation
!save scf energy in variable e(3)
!save the string ’CASSCF’ in variable method(3)
!do mrci calculation
!save scf energy in variable e(4)
!save the string ’MRCI’ in variable method(4)
table,method,e
!print a table with results
title,Results for H2O, basis=$basis !title for the table
http://www.molpro.net/info/current/examples/h2o_table.com
This job produces the following table:
Results for H2O, basis=VTZ
METHOD E
HF -76.05480122
CCSD(T) -76.33149220
CASSCF -76.11006259
MRCI -76.31960943