[molpro-user] limits on the number of records (fwd)

Dr. Ramon Hernandez Lamoneda ramon at servm.fc.uaem.mx
Wed May 12 18:15:46 BST 2004



---------- Forwarded message ----------
Date: Wed, 12 May 2004 11:46:37 -0500 (CDT)
From: Dr. Ramon Hernandez Lamoneda <ramon at servm.fc.uaem.mx>
To: molpro-user at molpro.net
Subject: limits on the number of records


 Hi,

 I am doing some spin-orbit calculations and I find
 that in the input line:

 hlsmat,ecp,record1,record2, ....

 there seems to be a limit of 10 possible records(if
 I give more the records above 10 get overwritten in
 the first records as shown in the output). Different
 records are required for the different spin and spatial
 symmetries of the ci vectors so it seems to me that 10
 records would be a big limitation for many calculations ...

 Is this a real limitation or am I missing something ?

 I found a similar 'symmetry related' limitation when doing
 state-average calculations with Multi and again one cannot
 average more than 10 states of different spin-spatial
 symmetries .....

 Are these limitations indicated anywhere in the manual ?

 Thank you for your time

 Ramon
  






More information about the Molpro-user mailing list