From owner-chemistry /at\ccl.net Fri Apr 17 14:37:00 2009
From: "reynier.suardiaz.:.uam.es" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Coupling constants with Gaussian
Message-Id: <-39103-090417142417-24589-Jw17QOU1RiSfNmdS5aG23w]*[server.ccl.net>
X-Original-From: reynier.suardiaz[-]uam.es
Date: Fri, 17 Apr 2009 18:37:50 MET


Sent to CCL by: reynier.suardiaz++uam.es
Hi Henry, Did you try nmr=readatoms? Other way is with IOp(10/48=10). This
is an example for CH4 computing only 2JH2H3

------------------------------------
%chk=ejemplo_ch4.chk
%mem=60MW
# nmr=spin IOp(10/48=10) B3LYP TZVP

Title Card Required

0 1
 C
 H                  1              B1
 H                  1              B2    2              A1
 H                  1              B3    3              A2    2              D1
 H                  1              B4    3              A3    2              D2

  B1             1.07000000
  B2             1.07000000
  B3             1.07000000
  B4             1.07000000
  A1           109.47120255
  A2           109.47125080
  A3           109.47121829
  D1          -119.99998525
  D2           120.00000060

2,3

---------------------------------
of course you should take into consideration the level of theory for your
large structures etc, etc.

Best
reynier

--------------------------------------------------------------------------
Mensaje enviado mediante una herramienta Webmail integrada en *El Rincon*:
------------->>>>>>>>     https://rincon.uam.es     <<<<<<<<--------------