[AMBER] Multiplicity in QM/MM calculations

From: Kshatresh Dutta Dubey <kshatresh.gmail.com>
Date: Mon, 7 Sep 2015 20:13:38 +0300

Dear Users,

I have to assign spin=5 in QM/MM calculations using DFTB as QM/MM
interface. How can I do it? If I am using qmcharge= -1, spin = 5, it is
showing error as :
parameter QMMM: (Spin multiplicity) has value 5
 This is outside the legal range
 Lower limit: 1 Upper limit: 1
 The limits may be adjustable; search in the .h files

I am using Amber 14.

I will be thankful for all suggestions. Thanks in advance.

Regards
Kshatresh

-- 
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Mon Sep 07 2015 - 10:30:03 PDT