From owner-chemistry@ccl.net Sun Sep 14 04:12:01 2014
From: "Mozhi M mozhdehmohammadpour * gmail.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: CCSD(T) with ORCA
Message-Id: <-50496-140914041055-13067-Zro7T+WsdSNg5FPTMKL2VQ(a)server.ccl.net>
X-Original-From: "Mozhi  M" <mozhdehmohammadpour()gmail.com>
Date: Sun, 14 Sep 2014 04:10:53 -0400


Sent to CCL by: "Mozhi  M" [mozhdehmohammadpour|,|gmail.com]
Dear CCL subscribers
I am trying to do a calculation CCSD(T) calculation with ORCA. but I got an error on mcdi module. I appreciate any comment to how could I solve this problem? Thanks in advance.
here is the error message

-----------------------
RI-FORMATION OF (ib|ac)
-----------------------

Max core memory to be used            ... 10000 MB
Memory needed per MO                  ...   0.6 MB
# of MOs treated in a batch           ... 10
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    2.567 sec)
Closing buffer KIA ( 0.06 GB; CompressionRatio= 1.00)

An error has occured in the MDCI module