From owner-chemistry _-at-_)ccl.net Mon Feb 22 23:52:01 2016
From: "Soumya Lipsa Rath soumyalipsa**gmail.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: Frequency Calculation error
Message-Id: <-52031-160222225336-14289-f/1wLbKI6HNCQJSswNteEQ+*+server.ccl.net>
X-Original-From: "Soumya Lipsa Rath" <soumyalipsa*gmail.com>
Date: Mon, 22 Feb 2016 22:53:34 -0500


Sent to CCL by: "Soumya Lipsa Rath" [soumyalipsa(_)gmail.com]
Dear all,

I am trying to do a frequency calculation from a geometry optimized structure using the following:

%chk=hess.chk
%nproc=6
%mem=96GB
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight Guess=Read

B * * K
A * * * K
L * * * K
D * * * * K
B 2 1 A 
B 3 2 A 
B 6 2 A 
B 4 3 A 
B 31 3 A 
B 5 4 A 
B 8 4 A 
B 7 6 A 
B 32 6 A 
........................................................

However, I encountered the following lines during calculation after which the calculation stops.

               Solved reduced A of dimension  1114 with   153 vectors.
               End of Minotr F.D. properties file   721 does not exist.
               End of Minotr F.D. properties file   722 does not exist.
               End of Minotr F.D. properties file   788 does not exist.
               MDV= 12884901888.
               Form MO integral derivatives with frozen-active canonical formalism.
               Discarding MO integrals.
               Reordered first order wavefunction length =   4657669128
               In DefCFB: NBatch=  1 ICI=126 ICA=383 LFMax= 64
               Large arrays: LIAPS= 50010923592 LIARS=  5158297620 words.

Assuming memory error, I ran the same locally, where it stops again after the following lines

                Disk-based method using ON**2 memory for 79 occupieds at a time.
                Permanent disk used for amplitudes=  2904914439 words.
                Estimated scratch disk usage= 17599594491 words.
                Actual    scratch disk usage= 16841782779 words.
                JobTyp=1 Pass  1:  I=  48 to 126 NPSUse=  6 ParTrn=T ParDer=T DoDerP=T.
                (rs|ai) integrals will be sorted in core.

Surprisingly if I use HF instead of MP2 in my gaussian input file, it runs and terminates normally. I wanted to know, how much different is the frequency calculation using MP2 and HF? If its very different could you please suggest how to run the MP2 based frequency calculation without encountering the above errors?

Thanks,
Soumya