CCL:G: Problem during QCISD calculations in Gaussian 09
- From: "Ambrish Kumar Srivastava"
<ambrishphysics::gmail.com>
- Subject: CCL:G: Problem during QCISD calculations in Gaussian
09
- 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!