[RMCProfile-users] BVS Constraints Syntax

helen.playford at stfc.ac.uk helen.playford at stfc.ac.uk
Mon Sep 5 13:50:41 BST 2016

Hi Dennis,

Apologies for the delayed response, I think many of us are away for chunks of the summer months! You have probably worked this out by now, but yes - the BVAL and CUTOFF need supplying for each pair as you have listed them. 

Best wishes,

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Dennis Chen
Sent: 19 June 2016 20:22
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] BVS Constraints Syntax


I have a question regarding the syntax of input values in the subordinate keyword lines under BVS.

The manual indicates that for RIJ values, we do not include like-atom pairs. So for a 4 atom configuration I should put in values for 1-2 1-3 1-4
2-3 2-4 3-4 atom pairs. Does this equally apply to BVAL :: and CUTOFF ::
subordinate keywords?


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