From owner-chemistry@ccl.net Tue Feb 23 05:41:01 2016 From: "Mozhdeh Mohammadpour mozhdehmohammadpour|,|gmail.com" To: CCL Subject: CCL:G: Frequency Calculation error Message-Id: <-52032-160223053941-10558-N1adOxsxPyZ3gu2WXNUMbA * server.ccl.net> X-Original-From: Mozhdeh Mohammadpour Content-Type: multipart/alternative; boundary=e89a8ff25258c892d0052c6d90a7 Date: Tue, 23 Feb 2016 14:09:35 +0330 MIME-Version: 1.0 Sent to CCL by: Mozhdeh Mohammadpour [mozhdehmohammadpour||gmail.com] --e89a8ff25258c892d0052c6d90a7 Content-Type: text/plain; charset=UTF-8 Dear Soumya Actually there is a huge difference between HF and MP2. MP2 is an perturbative post Hartree-Fock method which consider electron correlation in account. I would suggest that you use %rwf keyword in you input for splitting the read-write file among two or more disks. I hope the following link would be helpful for you. http://www.gaussian.com/g_tech/g_ur/k_link0.htm Regards On Tue, Feb 23, 2016 at 7:23 AM, Soumya Lipsa Rath soumyalipsa**gmail.com < owner-chemistry^_^ccl.net> wrote: > > 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> > > --e89a8ff25258c892d0052c6d90a7 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Soumya
Actually there is a huge differ= ence between HF and MP2. MP2 is an perturbative post Hartree-Fock method wh= ich consider electron correlation in account. I would suggest that you use= =C2=A0%rwf keyword in you input=C2=A0for splitting t= he read-write file among two or more disks. I hope the following link would= be helpful for you.=C2=A0
http://www.gaussian.com/g_t= ech/g_ur/k_link0.htm
Reg= ards

On Tue, Feb 23, 2016 at 7:23 AM, Soumya Lipsa Rath soumyalipsa= **gmail.com <owner-chemistry^_^ccl.n= et> wrote:

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

I am trying to do a frequency calculation from a geometry optimized structu= re using the following:

%chk=3Dhess.chk
%nproc=3D6
%mem=3D96GB
# MP2/6-31G* Geom=3D(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=3D1) SCF= =3DTight Guess=3DRead

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 t= he calculation stops.

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Solved reduced A of = dimension=C2=A0 1114 with=C2=A0 =C2=A0153 vectors.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0721 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0722 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0788 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0MDV=3D 12884901888.<= br> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Form MO integral der= ivatives with frozen-active canonical formalism.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Discarding MO integr= als.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Reordered first orde= r wavefunction length =3D=C2=A0 =C2=A04657669128
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0In DefCFB: NBatch=3D= =C2=A0 1 ICI=3D126 ICA=3D383 LFMax=3D 64
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Large arrays: LIAPS= =3D 50010923592 LIARS=3D=C2=A0 5158297620 words.

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

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Disk-based method u= sing ON**2 memory for 79 occupieds at a time.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Permanent disk used= for amplitudes=3D=C2=A0 2904914439 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Estimated scratch d= isk usage=3D 17599594491 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Actual=C2=A0 =C2=A0= scratch disk usage=3D 16841782779 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JobTyp=3D1 Pass=C2= =A0 1:=C2=A0 I=3D=C2=A0 48 to 126 NPSUse=3D=C2=A0 6 ParTrn=3DT ParDer=3DT D= oDerP=3DT.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 (rs|ai) integrals w= ill 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 freque= ncy calculation using MP2 and HF? If its very different could you please su= ggest how to run the MP2 based frequency calculation without encountering t= he above errors?

Thanks,
Soumya



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--e89a8ff25258c892d0052c6d90a7-- From owner-chemistry@ccl.net Tue Feb 23 07:25:01 2016 From: "Marcin Makowski makowskm]=[chemia.uj.edu.pl" To: CCL Subject: CCL: Frequency Calculation error Message-Id: <-52033-160223072314-26796-jVWJv+MbWzSFSRqCVQK7DQ=server.ccl.net> X-Original-From: "Marcin Makowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain Date: Tue, 23 Feb 2016 12:23:08 -0000 MIME-Version: 1.0 Sent to CCL by: "Marcin Makowski" [makowskm%x%chemia.uj.edu.pl] MP2 frequency calculations are much more resource-heavy than MP2 energy or gradients. One of the practical solutions might be to use numerical second derivatives instead of analytical ones. That will do many MP2 gradient calculations, but likely will be both shorter in time and more memory-friendly. If you decide to go this way, just add Numer option to Freq keyword: Freq(Numer). With regards, Marcin Makowski From owner-chemistry@ccl.net Tue Feb 23 16:36:00 2016 From: "Mehboob Alam mehboob.cu- -gmail.com" To: CCL Subject: CCL:G: Frequency Calculation error Message-Id: <-52034-160223031557-16303-9sxhNOOSFntxXFkx8o6SaA]_[server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=047d7b3441da72dd5c052c6b8e44 Date: Tue, 23 Feb 2016 09:15:07 +0100 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu**gmail.com] --047d7b3441da72dd5c052c6b8e44 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Soumya, The first thing about frequency calculation is that it should be done at the same level of calculation at which geometry optimization is done. Otherwise the results will not have any meaning. So, if you find (after comparing with some reference e.g. XRD structure) that the converged HF geometry is fine then you can do the frequency calculation at that level. Regarding MP2, it always takes really much time and memory. You can do one thing. Try to use different rwf files for the calculations. You can find the details on gaussian website/manual. I hope it'll help. Mehboob Dr. Md. Mehboob Alam Post-Doctoral Researcher Institut de Chimie de Strasbourg Laboratoire de Chimie Quantique Universit=C3=A9 de Strasbourg PostDoc Supervisor - Dr. Emmanuel Fromager On Tue, Feb 23, 2016 at 4:53 AM, Soumya Lipsa Rath soumyalipsa**gmail.com < owner-chemistry:+:ccl.net> wrote: > > 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=3Dhess.chk > %nproc=3D6 > %mem=3D96GB > # MP2/6-31G* Geom=3D(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=3D1) > SCF=3DTight Guess=3DRead > > 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=3D 12884901888. > Form MO integral derivatives with frozen-active canonical > formalism. > Discarding MO integrals. > Reordered first order wavefunction length =3D 4657669128 > In DefCFB: NBatch=3D 1 ICI=3D126 ICA=3D383 LFMax=3D 64 > Large arrays: LIAPS=3D 50010923592 LIARS=3D 5158297620 wo= rds. > > 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=3D 2904914439 words. > Estimated scratch disk usage=3D 17599594491 words. > Actual scratch disk usage=3D 16841782779 words. > JobTyp=3D1 Pass 1: I=3D 48 to 126 NPSUse=3D 6 ParTrn= =3DT > ParDer=3DT DoDerP=3DT. > (rs|ai) integrals will be sorted in core. > > Surprisingly if I use HF instead of MP2 in my gaussian input file, it run= s > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7b3441da72dd5c052c6b8e44 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Soumya,=C2=A0

The first thing about = frequency calculation is that it should be done at the same level of calcul= ation at which geometry optimization is done. Otherwise the results will no= t have any meaning. So, if you find (after comparing with some reference e.= g. XRD structure) that the converged HF geometry is fine then you can do th= e frequency calculation at that level.

Regarding M= P2, it always takes really much time and memory. You can do one thing. Try = to use different rwf files for the calculations. You can find the details o= n gaussian website/manual.

I hope it'll help.<= /div>

Mehboob

Dr. Md. Mehboob Ala= m
Post-Doctoral Researcher
Institut de Chimie de Strasbou= rg
Laboratoire de Chimie Quantique
Universit=C3=A9 de St= rasbourg
PostDoc Supervisor - Dr. Emmanuel Fromager

On Tue, Feb 23, 2016 at 4:53 AM, Soumya Lips= a Rath soumyalipsa**gmail.com <owne= r-chemistry:+:ccl.net> wrote:

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

I am trying to do a frequency calculation from a geometry optimized structu= re using the following:

%chk=3Dhess.chk
%nproc=3D6
%mem=3D96GB
# MP2/6-31G* Geom=3D(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=3D1) SCF= =3DTight Guess=3DRead

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 t= he calculation stops.

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Solved reduced A of = dimension=C2=A0 1114 with=C2=A0 =C2=A0153 vectors.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0721 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0722 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0End of Minotr F.D. p= roperties file=C2=A0 =C2=A0788 does not exist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0MDV=3D 12884901888.<= br> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Form MO integral der= ivatives with frozen-active canonical formalism.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Discarding MO integr= als.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Reordered first orde= r wavefunction length =3D=C2=A0 =C2=A04657669128
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0In DefCFB: NBatch=3D= =C2=A0 1 ICI=3D126 ICA=3D383 LFMax=3D 64
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Large arrays: LIAPS= =3D 50010923592 LIARS=3D=C2=A0 5158297620 words.

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

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Disk-based method u= sing ON**2 memory for 79 occupieds at a time.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Permanent disk used= for amplitudes=3D=C2=A0 2904914439 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Estimated scratch d= isk usage=3D 17599594491 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Actual=C2=A0 =C2=A0= scratch disk usage=3D 16841782779 words.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JobTyp=3D1 Pass=C2= =A0 1:=C2=A0 I=3D=C2=A0 48 to 126 NPSUse=3D=C2=A0 6 ParTrn=3DT ParDer=3DT D= oDerP=3DT.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 (rs|ai) integrals w= ill 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 freque= ncy calculation using MP2 and HF? If its very different could you please su= ggest how to run the MP2 based frequency calculation without encountering t= he above errors?

Thanks,
Soumya



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--047d7b3441da72dd5c052c6b8e44--