MRCI: restart and one-interaction only
toulouse at lct.jussieu.fr
Wed Mar 17 19:08:27 GMT 2004
Dear Molpro developers and users,
I would like to compute the expectation value <Psi' | H | Psi' > where
|Psi'> is the multi-determinantal ground-state wave function computed
in a previous MRCI with a different Hamiltonian H'.
Is it possible to use the MRCI program with the "start" card to recover
the previously saved wave function |Psi'> and to perform only one
iteraction in order to compute
<Psi' | H | Psi' > ?
So far, all the tests I have done failed.
For example, in the following simple input where H=H', the second
one-iteraction only MRCI does not give the right energy <Psi' | H | Psi'
> . It seems that the wave function |Psi'> is not properly recovered by
the "start" keyword.
Does anyone know how to proceed?
Laboratoire de Chimie Theorique
! First MRCI to calculate Psi'
save,2341.3,2342.3,1; ! save wave function Psi'
! Second MRCI to calculate <Psi'|H|Psi'>
start,2341.3,1 ! starting wave function Psi'
option,maxiti=1,maxit=1 ! no iteration, compute only <Psi'|H|Psi'>
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