hexadecapole moment (bug?)

H. -J. Werner werner at theochem.uni-stuttgart.de
Mon Nov 3 17:37:38 GMT 2003

This is in fact a bug which has now been fixed 
in patch 2002.6.readop_multipole_nps.sh.gz 
Sorry for the trouble and thanks for pointing this out 
to us.
H.-J. Werner

On Mon, 03 Nov 2003, Omololu wrote:

>Dear MOLPRO users,
>I am trying to calculate a hexadecapole (z^4) moment
>of carbon dioxide (CO2) using finite field but i
>encounter the following problems:
>1) the finite-field Hartree-Fock (HF) result is
>radically different than the result obtained from
>calculating the expectation value of z^4, i.e. <z^4>
>2) i get two very different results depending on what
>machine i use. Using a 32 bit (Linux) machine o get   
>-924.8382626 while i get 371.577683 from a 64 bit
>(Sun) machine. 
>The RHF expectation value i get is <zzzz>=
>-277.37575790 on both machines, so at least this
>calculation of the expectation value works, i think.
>My input is below. (i hope this is not a bug. i am
>using MOLPRO 2002.6 with the readop_multipole_np patch
>applied). Thanks in advance for any help.
>***,CO2 hexadecapole
>GTHRESH, oneint=1.d-14, energy=1.d-9, step=1.d-5,
>twoint=1.d-14, prefac=1.d-14
>GTHRESH, coeff=1.0d-5, zero=1.0d-14
>r1=1.162453 ang
>r2=1.162453 ang
>          O1,C,r1;
>          O2,C,r2,O1,theta}
>do i=1,#f
>  do m=1,#method
>  k=k+1
>  $method(m)
>  core;
>  e(k)=energy
>  end do
>end do
>do m=1,#method
>  k=k+1
>  hexz(m)=(e(k)-e(k+n))/(f(1)-f(2))
>end do
>title,hexadecapole (zzzz) result for CO2
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Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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