From owner-chemistry@ccl.net Mon Mar 13 09:38:01 2017 From: "=?UTF-8?Q?Markus_Sch=c3=bctz?= schuhtib,physik.tu-berlin.de" To: CCL Subject: CCL:G: anharmonic frequency calc. in Gaussian Message-Id: <-52684-170313045623-5887-gaNt/bIrLhW/QgQiSOzzeQ|*|server.ccl.net> X-Original-From: =?UTF-8?Q?Markus_Sch=c3=bctz?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 13 Mar 2017 09:57:37 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Markus_Sch=c3=bctz?= [schuhtib#%#physik.tu-berlin.de] Dear all, I'm facing a problem concerning anharmonic frequency calculations in Gaussian9 (D.01). I had a geometry optimized (opt=verytight) molecule (a single H2O and N2 microsolvated 25 atom 'core') which ran fine and without imaginary harmonic frequencies. Unfortunately the anharmonic calculation gave quite a lot of imaginary frq. (intermolecular modes and intramolecular bending and stretch modes), e.g. : 65(1) active 270.382 1212.845 0.017513 0.029432 0.019737 66(1) active 243.507 -1609.759 0.017736 0.025985 0.017443 67(1) active 242.620 -403.887 0.017365 0.024065 0.016043 68(1) active 224.908 -282.806 0.018009 0.024784 0.016692 69(1) active 203.473 -2541.393 0.017665 0.025135 0.016889 70(1) active 189.186 -1068.602 0.017833 0.024839 0.016705 The route section in the input file was: # wb97xd/cc-pvtz freq=anharm pop=none Is there any way to solve this problem or to find the reason for this problem? Thanks Markus -- Markus Schütz Institut für Optik und Atomare Physik AG Dopfer Sekretariat EW 3-1 Technische Universität Berlin Hardenbergstraße 36 10623 Berlin Tel +49 (0)30 314 28670 Raum EW 336 From owner-chemistry@ccl.net Mon Mar 13 10:13:00 2017 From: "Huan Tran huantd::gmail.com" To: CCL Subject: CCL: Deadline approaching: Recent Advances in Computer-Aided Materials Design - Pittsburgh, PA, USA, October 8-12, 2017 Message-Id: <-52685-170313080717-15475-rMB+yqMGV6BYrA0SoY1TGA()server.ccl.net> X-Original-From: Huan Tran Content-Type: multipart/alternative; boundary=001a114018ba02a23c054a9b8db8 Date: Mon, 13 Mar 2017 08:06:29 -0400 MIME-Version: 1.0 Sent to CCL by: Huan Tran [huantd[A]gmail.com] --001a114018ba02a23c054a9b8db8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Colleagues, We are pleased to announce that the symposium of "Recent Advances in Computer-Aided Materials Design=E2=80=9D will be organized within the Mater= ials Science and Technology 2017 Conference (MS&T17) in Pittsburgh, Pennsylvania, USA, from October 8 to October 12, 2017. Here, we would like to invite you to contribute to the symposium. "Recent Advances in Computer-Aided Materials Design=E2=80=9D is motivated b= y the rising role of advanced computational methods in materials discovery and design, as demonstrated by a variety of inspirational success stories in the last few years. We aim at providing a forum for theoretical/computational and experimental materials scientists from academia, industry, and national laboratories, to discuss the recent development, the potential integration, and the future outlook of advanced computational methods in materials design. Our confirmed invited speakers are 1. Stefan Goedecker (University of Basel, Switzerland) 2. Gyeong S. Hwang (University of Texas, Austin, USA) 3. Sergei V. Kalinin (Oak Ridge National Laboratory, USA) 4. SungWng Kim (Sungkyunkwan University, Korea) 5. Zi-Kui Liu (Pennsylvania State University, USA) 6. Krishna Rajan (University at Buffalo, The State University of New York, USA) 7. Rampi Ramprasad (University of Connecticut, USA) 8. Darrell Schlom (Cornell University, USA) 9. Shual Shao (Louisiana State University, USA) 10. Bobby Sumpter (Oak Ridge National Laboratory, USA) 11. Ichiro Takeuchi (University of Maryland, USA) 12. Blas Uberuaga (Los Alamos National Laboratory, USA) 13. James Warren (National Institute of Standards and Technology, USA) 14. Wolfgang Windl (Ohio State University, USA) Deadline for abstract submission is *March 15, 2017*. More information of MS&T17, the symposium, and how to submit abstracts can be found at http://www.programmaster.org/MST17. We hope very much that you will be able to join us, and look forward to seeing you in Pittsburgh in October 2017. Best regards Huan Tran (University of Connecticut), Ghanshyam Pilania (Los Alamos National Laboratory), Alexey Kolmogorov (Binghamton University), Mina Yoon (Oak Ridge National laboratory), and Son Hoang (University of Connecticut) --001a114018ba02a23c054a9b8db8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

We are pleased to announce that th= e symposium of "Recent Advances in Computer-Aided Materials Design=E2=80=9D will be = organized=20 within the Materials Science and Technology 2017 Conference (MS&T17) in Pittsburgh, Pennsylvania, USA, from October 8 to October 12, 2017.=20 Here, we would like to invite you to contribute to the symposium.

&q= uot;Recent Advances in Computer-Aided Materials Design=E2=80=9D is motivated by the r= ising role of advanced computational methods in materials discovery and=20 design, as demonstrated by a variety of inspirational success stories in the last few years. We aim at providing a forum for=20 theoretical/computational and experimental materials scientists from=20 academia, industry, and national laboratories, to discuss the recent=20 development, the potential integration, and the future outlook of=20 advanced computational methods in materials design.

Our confirmed in= vited speakers are

1.=C2=A0 Stefan Goedecker (University of Basel, S= witzerland)
2.=C2=A0 Gyeong S. Hwang (University of Texas, Austin, USA)<= br>3.=C2=A0 Sergei V. Kalinin (Oak Ridge National Laboratory, USA)
4.=C2= =A0 SungWng Kim (Sungkyunkwan University, Korea)
5. Zi-Kui Liu (Pennsylv= ania State University, USA)
6.=C2=A0 Krishna Rajan (University at Buffal= o, The State University of New York, USA)
7.=C2=A0 Rampi Ramprasad (Univ= ersity of Connecticut, USA)
8.=C2=A0 Darrell Schlom (Cornell University,= USA)
9.=C2=A0 Shual Shao (Louisiana State University, USA)
10.=C2=A0= Bobby Sumpter (Oak Ridge National Laboratory, USA)
11. Ichiro Takeuchi = (University of Maryland, USA)
12. Blas Uberuaga (Los Alamos National Lab= oratory, USA)
13. James Warren (National Institute of Standards and Tech= nology, USA)
14. Wolfgang Windl (Ohio State University, USA)

Dead= line for abstract submission is March 15, 2017. More information of=20 MS&T17, the symposium, and how to submit abstracts can be found at
<= a href=3D"http://www.programmaster.org/MST17" target=3D"_blank">http://www.= programmaster.org/MST17.

We hope very much that you will be= able to join us, and look forward to seeing you in Pittsburgh in October 2= 017.

Best regards
Huan Tran (University of Connecticut), Ghanshyam Pilania (Los Alamos=20 National Laboratory), Alexey Kolmogorov (Binghamton University), Mina=20 Yoon (Oak Ridge National laboratory), and Son Hoang (University of
Conne= cticut)
--001a114018ba02a23c054a9b8db8-- From owner-chemistry@ccl.net Mon Mar 13 11:09:01 2017 From: "Raghunathan Ramakrishnan ramakrishnan(-)tifrh.res.in" To: CCL Subject: CCL:G: anharmonic frequency calc. in Gaussian Message-Id: <-52686-170313104648-20575-AfekVybx4JLRcjO5vR2dCA * server.ccl.net> X-Original-From: Raghunathan Ramakrishnan Content-Type: multipart/alternative; boundary=001a114d1f70243b06054a9dc7b0 Date: Mon, 13 Mar 2017 20:16:34 +0530 MIME-Version: 1.0 Sent to CCL by: Raghunathan Ramakrishnan [ramakrishnan{:}tifrh.res.in] --001a114d1f70243b06054a9dc7b0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Two thoughts: 1) Does the system have non-Abelian symmetry? If so, you could try with Nosymm (or an Abelian point group) and a small basis to check if it resolves the problem. If it works you can repeat with a large basis set. 2) Modify the default degeneracy threshold that controls Fermi resonance corrections. This is done via "DFreqFrm=3Df" where f is the threshold in cm^-1 according to the online manual. Best -- Raghu ------------------------------------------------------ Dr. Raghunathan Ramakrishnan, Reader TIFR Centre for Interdisciplinary Sciences 21 Brundavan Colony, Narsingi, Hyderabad 500075, India http://www.tifrh.res.in/ramakrishnan On Mon, Mar 13, 2017 at 2:27 PM, Markus Sch=C3=BCtz schuhtib,physik.tu-berl= in.de wrote: > > Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%# > physik.tu-berlin.de] > Dear all, > > I'm facing a problem concerning anharmonic frequency calculations in > Gaussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (= a > single H2O and N2 microsolvated 25 atom 'core') which ran fine and withou= t > imaginary harmonic frequencies. Unfortunately the anharmonic calculation > gave quite a lot of imaginary frq. (intermolecular modes and intramolecul= ar > bending and stretch modes), e.g. : > > 65(1) active 270.382 1212.845 0.017513 0.029432 0.019737 > 66(1) active 243.507 -1609.759 0.017736 0.025985 0.01744= 3 > 67(1) active 242.620 -403.887 0.017365 0.024065 0.01604= 3 > 68(1) active 224.908 -282.806 0.018009 0.024784 0.01669= 2 > 69(1) active 203.473 -2541.393 0.017665 0.025135 0.01688= 9 > 70(1) active 189.186 -1068.602 0.017833 0.024839 0.01670= 5 > > The route section in the input file was: > > # wb97xd/cc-pvtz freq=3Danharm pop=3Dnone > > Is there any way to solve this problem or to find the reason for this > problem? > > Thanks > Markus > > -- > Markus Sch=C3=BCtz > Institut f=C3=BCr Optik und Atomare Physik > AG Dopfer > Sekretariat EW 3-1 > Technische Universit=C3=A4t Berlin > Hardenbergstra=C3=9Fe 36 > 10623 Berlin > > Tel +49 (0)30 314 28670 > > Raum EW 336 > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > --001a114d1f70243b06054a9dc7b0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Two thoughts:

1) Does the system= have non-Abelian symmetry? If so, you could try with Nosymm=C2=A0(or an Ab= elian point group) and a small basis to check if it resolves the problem. I= f it works you can repeat with a large basis set.

2) Modify= the default degeneracy threshold that controls Fermi resonance corrections= . This is done via=C2=A0"DFreqFrm=3Df" where f is the thre= shold in cm^-1 according to the online manual.

Best --= Raghu



= ---------------------------= ---------------------------
Dr. Raghunathan Ramakrishnan, Reader
TIFR= Centre for Interdisciplinary Sciences
21 Brundavan Colony, Narsingi, Hy= derabad 500075, India
http://www.tifrh.res.in/ramakrishnan
<= /div>

On Mon, Mar 13, 2= 017 at 2:27 PM, Markus Sch=C3=BCtz schuhtib,physik.tu-berlin.de <owner-chemistry##ccl.net> wrote:

Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%#physik= .tu-berlin.de]
Dear all,

I'm facing a problem concerning anharmonic frequency calculations in Ga= ussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (a si= ngle H2O and N2 microsolvated 25 atom 'core') which ran fine and wi= thout imaginary harmonic frequencies. Unfortunately the anharmonic calculat= ion gave quite a lot of imaginary frq. (intermolecular modes and intramolec= ular bending and stretch modes), e.g. :

65(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0270.382=C2=A0 =C2=A0 1212.845=C2=A0 = =C2=A0 =C2=A00.017513=C2=A0 =C2=A0 0.029432 0.019737
=C2=A0 66(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0243.507=C2=A0 =C2=A0-1609.759= =C2=A0 =C2=A0 =C2=A00.017736=C2=A0 =C2=A0 0.025985 0.017443
=C2=A0 67(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0242.620=C2=A0 =C2=A0 -403.887= =C2=A0 =C2=A0 =C2=A00.017365=C2=A0 =C2=A0 0.024065 0.016043
=C2=A0 68(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0224.908=C2=A0 =C2=A0 -282.806= =C2=A0 =C2=A0 =C2=A00.018009=C2=A0 =C2=A0 0.024784 0.016692
=C2=A0 69(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0203.473=C2=A0 =C2=A0-2541.393= =C2=A0 =C2=A0 =C2=A00.017665=C2=A0 =C2=A0 0.025135 0.016889
=C2=A0 70(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0189.186=C2=A0 =C2=A0-1068.602= =C2=A0 =C2=A0 =C2=A00.017833=C2=A0 =C2=A0 0.024839 0.016705

The route section in the input file was:

# wb97xd/cc-pvtz freq=3Danharm pop=3Dnone

Is there any way to solve this problem or to find the reason for this probl= em?

Thanks
Markus

--
Markus Sch=C3=BCtz
Institut f=C3=BCr Optik und Atomare Physik
AG Dopfer
Sekretariat EW 3-1
Technische Universit=C3=A4t Berlin
Hardenbergstra=C3=9Fe 36
10623 Berlin

Tel +49 (0)30 314 28670

Raum EW 336



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--001a114d1f70243b06054a9dc7b0-- From owner-chemistry@ccl.net Mon Mar 13 11:44:00 2017 From: "Malgorzata Biczysko malgorzata.biczysko]_[sns.it" To: CCL Subject: CCL:G: anharmonic frequency calc. in Gaussian Message-Id: <-52687-170313105851-27537-qaeKozl9AY4FkotT/B5GBQ-*-server.ccl.net> X-Original-From: Malgorzata Biczysko Content-Type: multipart/alternative; boundary=001a11414d70a971fd054a9df2bf Date: Mon, 13 Mar 2017 22:58:44 +0800 MIME-Version: 1.0 Sent to CCL by: Malgorzata Biczysko [malgorzata.biczysko(_)sns.it] --001a11414d70a971fd054a9df2bf Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Marcus, one possibility can be the lack of more stringent criteria for computing integrals (like int=3Dultrafine) which might lead to the numerical instabilities/errors. You are also dealing with low-frequency, most likely large amplitude motions, which might not be described properly by VPT2 model. Finally, in more general terms the functional you are using does not perform well in conjunction with anharmonic computations, so better to switch to some other alternative. You can see Phys.Chem.Chem.Phys., 2014, 16, 1759 and International Journal of Quantum Chemistry 2016; 116: 1543-1574 for some additional discussion. Best regards, Malgorzata 2017-03-13 16:57 GMT+08:00 Markus Sch=C3=BCtz schuhtib,physik.tu-berlin.de = < owner-chemistry__ccl.net>: > > Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%# > physik.tu-berlin.de] > Dear all, > > I'm facing a problem concerning anharmonic frequency calculations in > Gaussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (= a > single H2O and N2 microsolvated 25 atom 'core') which ran fine and withou= t > imaginary harmonic frequencies. Unfortunately the anharmonic calculation > gave quite a lot of imaginary frq. (intermolecular modes and intramolecul= ar > bending and stretch modes), e.g. : > > 65(1) active 270.382 1212.845 0.017513 0.029432 0.019737 > 66(1) active 243.507 -1609.759 0.017736 0.025985 0.01744= 3 > 67(1) active 242.620 -403.887 0.017365 0.024065 0.01604= 3 > 68(1) active 224.908 -282.806 0.018009 0.024784 0.01669= 2 > 69(1) active 203.473 -2541.393 0.017665 0.025135 0.01688= 9 > 70(1) active 189.186 -1068.602 0.017833 0.024839 0.01670= 5 > > The route section in the input file was: > > # wb97xd/cc-pvtz freq=3Danharm pop=3Dnone > > Is there any way to solve this problem or to find the reason for this > problem? > > Thanks > Markus > > -- > Markus Sch=C3=BCtz > Institut f=C3=BCr Optik und Atomare Physik > AG Dopfer > Sekretariat EW 3-1 > Technische Universit=C3=A4t Berlin > Hardenbergstra=C3=9Fe 36 > 10623 Berlin > > Tel +49 (0)30 314 28670 > > Raum EW 336 > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > --=20 Prof. Malgorzata Biczysko International Centre for Quantum and Molecular Structures, 1/F Building E, Shanghai University, 99 Shangda Road, Shanghai, 200444 China e-mail: biczysko__shu.edu.cn http://icqms.shu.edu.cn =E4=B8=8A=E6=B5=B7=E5=A4=A7=E5=AD=A6=E9=87=8F=E5=AD=90=E4=B8=8E=E5=88=86=E5= =AD=90=E7=BB=93=E6=9E=84=E5=9B=BD=E9=99=85=E4=B8=AD=E5=BF=83 =E4=B8=8A=E6=B5=B7=E5=B8=82=E5=AE=9D=E5=B1=B1=E5=8C=BA=E4=B8=8A=E5=A4=A7=E8= =B7=AF99=E5=8F=B7E=E6=A5=BC1=E6=A5=BC --001a11414d70a971fd054a9df2bf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Marcus,

one possibility c= an be the lack of more stringent criteria for computing integrals (like int= =3Dultrafine) which might lead to the numerical instabilities/errors.
You are also dealing with low-frequency, most likely large amp= litude motions, which might not be described properly by VPT2 model.
Finally, in more general terms the functional you are using doe= s not perform well=C2=A0 in conjunction with anharmonic computations,
so better to switch to some other alternative.
You c= an see Phys.Chem.Chem.Phys., 2014, 16= , 1759 and International Journal of Quantum Chemistry 2016; 116: = 1543-1574=20
for some additional discussion.

Best regar= ds,
Malgorzata



2017-03-13 16:57 GMT+08= :00 Markus Sch=C3=BCtz schuhtib,phys= ik.tu-berlin.de <owner-chemistry__ccl.net>:

Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%#physik= .tu-berlin.de]
Dear all,

I'm facing a problem concerning anharmonic frequency calculations in Ga= ussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (a si= ngle H2O and N2 microsolvated 25 atom 'core') which ran fine and wi= thout imaginary harmonic frequencies. Unfortunately the anharmonic calculat= ion gave quite a lot of imaginary frq. (intermolecular modes and intramolec= ular bending and stretch modes), e.g. :

65(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0270.382=C2=A0 =C2=A0 1212.845=C2=A0 = =C2=A0 =C2=A00.017513=C2=A0 =C2=A0 0.029432 0.019737
=C2=A0 66(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0243.507=C2=A0 =C2=A0-1609.759= =C2=A0 =C2=A0 =C2=A00.017736=C2=A0 =C2=A0 0.025985 0.017443
=C2=A0 67(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0242.620=C2=A0 =C2=A0 -403.887= =C2=A0 =C2=A0 =C2=A00.017365=C2=A0 =C2=A0 0.024065 0.016043
=C2=A0 68(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0224.908=C2=A0 =C2=A0 -282.806= =C2=A0 =C2=A0 =C2=A00.018009=C2=A0 =C2=A0 0.024784 0.016692
=C2=A0 69(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0203.473=C2=A0 =C2=A0-2541.393= =C2=A0 =C2=A0 =C2=A00.017665=C2=A0 =C2=A0 0.025135 0.016889
=C2=A0 70(1) active=C2=A0 =C2=A0 =C2=A0 =C2=A0189.186=C2=A0 =C2=A0-1068.602= =C2=A0 =C2=A0 =C2=A00.017833=C2=A0 =C2=A0 0.024839 0.016705

The route section in the input file was:

# wb97xd/cc-pvtz freq=3Danharm pop=3Dnone

Is there any way to solve this problem or to find the reason for this probl= em?

Thanks
Markus

--
Markus Sch=C3=BCtz
Institut f=C3=BCr Optik und Atomare Physik
AG Dopfer
Sekretariat EW 3-1
Technische Universit=C3=A4t Berlin
Hardenbergstra=C3=9Fe 36
10623 Berlin

Tel +49 (0)30 314 28670

Raum EW 336



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Prof. Malgorzata = Biczysko

International Centre for Quantum and Molecular Structur= es,
1/F Building E,
Shanghai University,
99 Shangda Road, Shanghai= , 200444 China
e-mail: biczysko__shu.edu.cn

http://icqms.shu.edu.cn

=E4=B8=8A=E6=B5=B7=E5=A4=A7=E5=AD=A6= =E9=87=8F=E5=AD=90=E4=B8=8E=E5=88=86=E5=AD=90=E7=BB=93=E6=9E=84=E5=9B=BD=E9= =99=85=E4=B8=AD=E5=BF=83

=E4=B8=8A=E6=B5=B7=E5=B8=82=E5=AE=9D=E5=B1=B1=E5=8C= =BA=E4=B8=8A=E5=A4=A7=E8=B7=AF99=E5=8F=B7E=E6=A5=BC1=E6=A5=BC

--001a11414d70a971fd054a9df2bf-- From owner-chemistry@ccl.net Mon Mar 13 12:19:00 2017 From: "Jens Spanget-Larsen spanget^ruc.dk" To: CCL Subject: CCL:G: SV: CCL:G: anharmonic frequency calc. in Gaussian Message-Id: <-52688-170313103704-14972-sE6WzyCvqjwHI3qz0yvukw*_*server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F67448BABFE76MBX2adrucdk_" Date: Mon, 13 Mar 2017 14:36:56 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget~!~ruc.dk] --_000_A94E15A372E6194CA8719D62642F67448BABFE76MBX2adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Markus, I saw this a few times with freq=3Danharmonic for low-frequency vibrations.= The freq=3Danharmonic procedure is based on approximate second order pertu= rbation theory. I assumed that the imaginary frequencies were due to inappl= icability of the approximation in certain cases of very 'flat' potential mi= nima. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget ~ ruc.dk DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk ~ ccl.net [owner-chemistry+spanget= =3D=3Druc.dk ~ ccl.net] på vegne af Markus Sch=FCtz schuhtib,physik.tu-b= erlin.de [owner-chemistry ~ ccl.net] Sendt: 13. marts 2017 09:57 Til: Jens Spanget-Larsen Emne: CCL:G: anharmonic frequency calc. in Gaussian Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%#physik.t= u-berlin.de] Dear all, I'm facing a problem concerning anharmonic frequency calculations in Gaussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (a single H2O and N2 microsolvated 25 atom 'core') which ran fine and without imaginary harmonic frequencies. Unfortunately the anharmonic calculation gave quite a lot of imaginary frq. (intermolecular modes and intramolecular bending and stretch modes), e.g. : 65(1) active 270.382 1212.845 0.017513 0.029432 0.019737 66(1) active 243.507 -1609.759 0.017736 0.025985 0.017443 67(1) active 242.620 -403.887 0.017365 0.024065 0.016043 68(1) active 224.908 -282.806 0.018009 0.024784 0.016692 69(1) active 203.473 -2541.393 0.017665 0.025135 0.016889 70(1) active 189.186 -1068.602 0.017833 0.024839 0.016705 The route section in the input file was: # wb97xd/cc-pvtz freq=3Danharm pop=3Dnone Is there any way to solve this problem or to find the reason for this problem? Thanks Markus -- Markus Sch=FCtz Institut f=FCr Optik und Atomare Physik AG Dopfer Sekretariat EW 3-1 Technische Universit=E4t Berlin Hardenbergstra=DFe 36 10623 Berlin Tel +49 (0)30 314 28670 Raum EW 336 -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F67448BABFE76MBX2adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Markus,

 

I saw this a few times with f= req=3Danharmonic for low-frequency vibrations. The freq=3Danharmonic p= rocedure is based on approximate second order perturbation theory. I a= ssumed that the imaginary frequencies were due to inapplicability of the approximation in certain cases of very 'flat' potent= ial minima.

 

Yours, Jens >--<

 

  ---------------------------= ---------------------------
  JENS SPANGET-LARSEN        Office= :       +45 4674 2710
  Dept. of Science        &nbs= p;  Fax:          +45= 4674 3011
  Roskilde University        Mobile= :       +45 2320 6246
  P.O.Box 260         &nb= sp;      E-Mail:      spanget ~ ruc.dk
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk ~ ccl.net [owner-chemistry+s= panget=3D=3Druc.dk ~ ccl.net] p&#229; vegne af Markus Sch=FCtz schuhtib,p= hysik.tu-berlin.de [owner-chemistry ~ ccl.net]
Sendt: 13. marts 2017 09:57
Til: Jens Spanget-Larsen
Emne: CCL:G: anharmonic frequency calc. in Gaussian

Sent to CCL by: =3D?UTF-8?Q?Markus_Sch=3Dc3=3Dbctz?=3D [schuhtib#%#physik.t= u-berlin.de]
Dear all,

I'm facing a problem concerning anharmonic frequency calculations in
Gaussian9 (D.01). I had a geometry optimized (opt=3Dverytight) molecule (a<= br> single H2O and N2 microsolvated 25 atom 'core') which ran fine and
without imaginary harmonic frequencies. Unfortunately the anharmonic
calculation gave quite a lot of imaginary frq. (intermolecular modes and intramolecular bending and stretch modes), e.g. :

65(1) active       270.382    = 1212.845     0.017513    0.029432 0.0197= 37
   66(1) active       243.507 =   -1609.759     0.017736    0.02598= 5 0.017443
   67(1) active       242.620 =    -403.887     0.017365    0.= 024065 0.016043
   68(1) active       224.908 =    -282.806     0.018009    0.= 024784 0.016692
   69(1) active       203.473 =   -2541.393     0.017665    0.02513= 5 0.016889
   70(1) active       189.186 =   -1068.602     0.017833    0.02483= 9 0.016705

The route section in the input file was:

# wb97xd/cc-pvtz freq=3Danharm pop=3Dnone

Is there any way to solve this problem or to find the reason for this
problem?

Thanks
Markus

--
Markus Sch=FCtz
Institut f=FCr Optik und Atomare Physik
AG Dopfer
Sekretariat EW 3-1
Technische Universit=E4t Berlin
Hardenbergstra=DFe 36
10623 Berlin

Tel +49 (0)30 314 28670

Raum EW 336



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