From owner-chemistry@ccl.net Wed Oct 21 12:26:01 2015
From: "Ambrish Kumar Srivastava ambrishphysics(-)gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: Problem during QCISD calculations in Gaussian 09
Message-Id: <-51823-151021121735-15523-DWxXdiUKSO2NbKMUc7JeMQ###server.ccl.net>
X-Original-From: "Ambrish Kumar Srivastava" <ambrishphysics::gmail.com>
Date: Wed, 21 Oct 2015 12:17:34 -0400


Sent to CCL by: "Ambrish Kumar Srivastava" [ambrishphysics=gmail.com]
Dear all,
I have performed calculations on small alkali halide clusters with QCISD method in Gaussian 09. The route section of my job reads:

%NProcShared=20
%mem=42gb
# opt freq aug-cc-pvtz polar qcisd

The job fails with an error which can be seen from the bottom of output below:

 Iteration Nr.  12
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        56
 NAB=    20 NAA=    10 NBB=     6.
 DE(Z)  -0.28201232D+00          E(Z)=    -0.11475119242D+03
 NORM(A)=   0.10305469D+01
 Discarding MO integrals.

 S**2, projected HF & approx projected MPn energies after annihilation of
 unwanted spin states (see manual for definitions):

 spins       (S**2,0) (S**2,1)    PUHF        PMP2        PMP3        PMP4
 annihilated
 s+1         0.75000  0.75000 -114.469210 -114.756186 -114.750801
 s+1,s+2     0.75000  0.75000 -114.469210 -114.756186 -114.750801
 s+1 to s+3  0.75000  0.75000 -114.469210 -114.756186 -114.750801
 s+1 to s+4  0.75000  0.75000 -114.469210 -114.756186 -114.750801

Erroneous write. Write -1 instead of 1500424200.
fd = 4
orig len = 1500424200 left = 1500424200
g_write


Any help to resolve this problem will be appreciated. Also, can i obtain polarizability and hyperpolarizabity at QCISD method by keywords given as above?

Thanks in advance!