From owner-chemistry@ccl.net Wed Nov  8 23:24:00 2017
From: "Juan Ramon Aviles Moreno jravimor**upo.es" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Reduced-Dimensionality Schemes for anharmonic calculations
Message-Id: <-53059-171108114452-29189-4lyz0IBpZeA9BL59XgYnyQ**server.ccl.net>
X-Original-From: "Juan Ramon  Aviles Moreno" <jravimor||upo.es>
Date: Wed, 8 Nov 2017 11:44:51 -0500


Sent to CCL by: "Juan Ramon  Aviles Moreno" [jravimor[a]upo.es]
Dear CCL community,
Ive trying to run anharmonic calculations with G09 rev E.01 and Ive some problems to run the Reduced-Dimensionality Schemes where I would like to run the anharmonic corrections for a few modes. Ive tried two possibilities:
1) Fixing the modes to be inactive:
# B3LYP/6-311++G** SCF=Tight Nosymm Opt Integral=Ultrafine Freq=(Anharmonic,ReadAnharm)
Xyz coordinates
RedDim=Inactive=number of inactive modes
List of inactive modes (15 16 17 for example) 

1) Selecting the frequency range for the anharmonic part:
RedDim=MinFreqIn=700
RedDim=MaxFreqIn=1700

Both possibilities, fixing modes and selecting freq range, seem to run a full anharmonic calculation which is too demanding for a molecule with 92 modes. Im not able to find the error.

Thanks in advance
JR Avils