[molpro-user] Unable to run molpro...

Ben Robinson robinben at uci.edu
Tue Apr 12 22:57:59 BST 2005


I am having difficulty getting molpro to run.  My ".com" file is pasted
below.  I am trying to use cartesian coordinates and print the 2e- integrals
per the instructions given by Peter Knowles:

Try the following:
geometry={nosym;he} ! or whatever you like

What am I doing wrong?  The error message I receive when I type "molpro
mywater.com" is:

0:0:termxy:: 0
Last System Error Message from Task 0:: Unknown error 153
  0: ARMCI aborting 0 (0).
system error message: Unknown error 153
  1: interrupt(1)
WaitAll: No children or error in wait?

Thank you for your assistance,

Ben Robinson


memory,50,m                  !allocate 50MW dynamic memory
file,1,benzene.int,new       !save integral file
file,2,benzene.wfu,new       !save wavefunction file
punch,benzene.pun            !punch output
basis=6-31g**                !Pople basis set
functional=b3lyp             !define functional (optional, b3lyp is default)
3           ! number of atoms
This is a water molecule in XYZ format
O ,0.0000000000,0.0000000000,-0.1302052882
H ,1.4891244004,0.0000000000, 1.0332262019
H,-1.4891244004,0.0000000000, 1.0332262019

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