From owner-chemistry@ccl.net Fri Nov 10 02:12:00 2017 From: "Malgorzata Biczysko malgorzata.biczysko~!~sns.it" To: CCL Subject: CCL: SV: Reduced-Dimensionality Schemes for anharmonic calculations Message-Id: <-53062-171110020552-28212-eEubSNeP5hOe9v3UgT+2Og^^^server.ccl.net> X-Original-From: Malgorzata Biczysko Content-Type: multipart/alternative; boundary="f403045f84388bb204055d9b8cbb" Date: Fri, 10 Nov 2017 15:05:42 +0800 MIME-Version: 1.0 Sent to CCL by: Malgorzata Biczysko [malgorzata.biczysko]=[sns.it] --f403045f84388bb204055d9b8cbb Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Jens and Juan, in the Chem.Phys. 2011 paper " the performance of a truncated procedure was investigated, with limitation of the numerical differentiation to a single mode, i.e., the OH stretching mode (Freq =3D SelectAnharmonicModes [24] , one separate analysis for each OH mode)." So only one mode was considered at the time. Such a procedure will work only for modes which are "uncoupled", that might not be the case of OH involved in hydrogen bond. For the successful application of SelectAnharmonicModes procedure it is necessary to include in truncated anharmonic PES all important coupling to the mode of interest. That issues are discussed in detail in International Journal of Quantum Chemistry, Vol 112, 2185=E2=80=932200 (2012) Best wishes, Malgorzata 2017-11-09 20:43 GMT+08:00 Jens Spanget-Larsen spanget^ruc.dk < owner-chemistry,+,ccl.net>: > Dear Malgorzata and Juan. > > > > We used the "SelectAnharmonicModes" option in a study of OH stretching > modes for a large series of molecules with intramolecular hydrogen bonds, > ranging from weak to strong hydrogen bonding. In our publication in > Chemical Physics 389, 107-115 (2011) we compared the results of > calculations using the =E2=80=9Charmonic=E2=80=9D, =E2=80=9Cselect anharm= onic=E2=80=9D and =E2=80=9Cfull > anharmonic=E2=80=9D approximations. We found that the "select anharmonic"= option > was of little use in our investigation. > > > > Yours, Jens >--< > > > > ------------------------------------------------------ > > JENS SPANGET-LARSEN Office: +45 4674 2710 > <+45%2046%2074%2027%2010> > > Dept. of Science Fax: +45 4674 3011 > <+45%2046%2074%2030%2011> > > Roskilde University Mobile: +45 2320 6246 > <+45%2023%2020%2062%2046> > > 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+spang= et=3D=3D > ruc.dk,+,ccl.net] p=C3=A5 vegne af Malgorzata Biczysko malgorzata.biczysko^= ^^ > sns.it [owner-chemistry,+,ccl.net] > *Sendt:* 9. november 2017 06:50 > *Til:* Jens Spanget-Larsen > *Emne:* CCL: Reduced-Dimensionality Schemes for anharmonic calculations > > Dear Juan Ramon Aviles, > the options you mention are used to perform reduced dimensionality > computations from already generated data. > > In order to perform cheaper computations so to generate only a subset of > anharmonic PES and PS you should use: > SelectAnharmonicModes > > so to specify Freq=3D(Anharmonic,SelectAnharmonicModes) > > molecule specification > > list of modes for anharmonic corrections > > > Please note that you should use opt=3Dtight (or verytight) convergence > criteria prior to anharmonic computations. > > Best wishes, > > Malgorzata > > > ---------------- > > Prof. Malgorzata Biczysko > International Centre for Quantum and Molecular Structures > Shanghai University, 99 Shangda Road, Shanghai, 200444 China > > > > > > 2017-11-09 0:44 GMT+08:00 Juan Ramon Aviles Moreno jravimor**upo.es < > owner-chemistry%%ccl.net >: > >> >> Sent to CCL by: "Juan Ramon Aviles Moreno" [jravimor[a]upo.es] >> Dear CCL community, >> Ive trying to run anharmonic calculations with G09 rev E.01 and Ive some >> problems to run the Reduced-Dimensionality Schemes where I would like to >> run the anharmonic corrections for a few modes. Ive tried two possibilit= ies: >> 1) Fixing the modes to be inactive: >> # B3LYP/6-311++G** SCF=3DTight Nosymm Opt Integral=3DUltrafine >> Freq=3D(Anharmonic,ReadAnharm) >> Xyz coordinates >> RedDim=3DInactive=3Dnumber of inactive modes >> List of inactive modes (15 16 17 for example) >> >> 1) Selecting the frequency range for the anharmonic part: >> RedDim=3DMinFreqIn=3D700 >> RedDim=3DMaxFreqIn=3D1700 >> >> Both possibilities, fixing modes and selecting freq range, seem to run a >> full anharmonic calculation which is too demanding for a molecule with 9= 2 >> modes. Im not able to find the error. >> >> Thanks in advance >> JR Avils >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY%%ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST%%ccl.net >> or use>> >> >> > > > -- > 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=B7 > > E=E6=A5=BC1=E6=A5=BC > --=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 --f403045f84388bb204055d9b8cbb Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Jens and Juan,

<= /div>in the Chem.Phys. 2011 paper " the performance of a truncated pro= cedure was investigated, with limitation of the numerical differentiation t= o a single mode, i.e., the OH stretching mode (Freq=C2=A0=3D=C2=A0SelectAnh= armonicModes [2= 4], one separate analysis for each OH mode)."

So only= one mode was considered at the time. Such a procedure will work only for m= odes which are "uncoupled", that might not be the case of OH invo= lved in hydrogen bond.

For the successful application o= f=C2=A0 SelectAnharmonicModes procedure it is necessary to include in trunc= ated anharmonic PES all important coupling to the mode of interest.
That issues are discussed in detail in I= nternational Journal of Quantum Chemistry, Vol 112, 2185=E2=80=932200 (2012= )

Best wishes,

Malgorzata



2017-11-09 20:43 GMT+08:00 Jens Spanget-Larsen spanget^ruc.dk <owner-chemistry,+,ccl.net>:

Dear Malgorzata and Juan.

=C2=A0

We used the "SelectAnharmonicModes" option in a study of OH st= retching modes for a large series=C2=A0of molecules with intramolecular hyd= rogen bonds, ranging from weak to strong hydrogen bonding.=C2=A0In our publ= ication in Chemical Physics 389, 107-115=C2=A0(2011) we compared the results of calculations using the =E2=80=9Charmonic=E2=80=9D, =E2=80= =9Cselect anharmonic=E2=80=9D and =E2=80=9Cfull anharmonic=E2=80=9D approxi= mations. We found that the "select anharmonic" option was of litt= le use in our investigation.=C2=A0=C2=A0

=C2=A0

Yours, Jens >--<

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0

=C2=A0 --= ----------------------------------------------------

=C2=A0 JENS SPANGET-LARSEN=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 Office:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0+= 45 4674 2710

=C2=A0 Dept. of Science=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Fax:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 +45 4674 3011

=C2=A0 Roskilde University=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 Mobile:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0+= 45 2320 6246

=C2=A0 P.O.Box 260=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 E-Mail:=C2= =A0=C2=A0=C2=A0=C2=A0 =C2=A0spanget,+,ruc.dk

=C2=A0 DK-4000 Roskilde, Denmark=C2=A0=C2=A0W= eb: thiele.ruc.dk/~spanget

=C2=A0 ---------------------------------= ---------------------

=C2=A0

Fra: owner-chemistry+= spanget=3D=3Druc.d= k,+,ccl.net [owner-chemistry+spanget=3D=3Druc.dk,+,ccl.net] p=C3=A5 vegne af Malgorzata B= iczysko malgorzata.biczysko^^^s= ns.it [own= er-chemistry,+,ccl.net]
Sendt: 9. november 2017 06:50
Til: Jens Spanget-Larsen
Emne: CCL: Reduced-Dimensionality Schemes for anharmonic calculation= s

Dear Juan Ramon Aviles,
the options you mention are used to perform reduced dimensionality computat= ions from already generated data.

In order to perform cheaper computations so to generate only a subset of an= harmonic PES and PS you should use:

SelectAnharmonicModes

so to specify Freq=3D(Anharmo= nic,SelectAnharmonicModes)

molecule specification

list of modes for anharmonic = corrections


Please note that you should u= se opt=3Dtight (or verytight) convergence criteria prior to anharmonic comp= utations.


Best wishes,

Malgorzata


----------------

Prof. Malgorzata Biczysko
International Centre for Quantum and Molecular Structures
Shanghai University, 99 Shangda Road= , Shanghai, 200444 China




2017-11-09 0:44 GMT+08:00 Juan Ramon Aviles More= no jravimor**upo.es <owner-chemistry%%ccl.net>:

Sent to CCL by: "Juan Ramon=C2=A0 Aviles Moreno" [jravimor[a]upo.es]
Dear CCL community,
Ive trying to run anharmonic calculations with G09 rev E.01 and Ive some pr= oblems to run the Reduced-Dimensionality Schemes where I would like to run = the anharmonic corrections for a few modes. Ive tried two possibilities: 1) Fixing the modes to be inactive:
# B3LYP/6-311++G** SCF=3DTight Nosymm Opt Integral=3DUltrafine Freq=3D(Anha= rmonic,ReadAnharm)
Xyz coordinates
RedDim=3DInactive=3Dnumber of inactive modes
List of inactive modes (15 16 17 for example)

1) Selecting the frequency range for the anharmonic part:
RedDim=3DMinFreqIn=3D700
RedDim=3DMaxFreqIn=3D1700

Both possibilities, fixing modes and selecting freq range, seem to run a fu= ll anharmonic calculation which is too demanding for a molecule with 92 mod= es. Im not able to find the error.

Thanks in advance
JR Avils



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--
Prof. Malgorzata Biczysko

Internationa= l Centre for Quantum and Molecular Structures,
1/F Building E,
Shanghai University,
99 Shangda Road, Shanghai, 200444 Ch= ina
e-mail: biczy= sko%%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=AF= 99=E5=8F=B7E=E6=A5=BC1=E6=A5=BC




--
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

--f403045f84388bb204055d9b8cbb-- From owner-chemistry@ccl.net Fri Nov 10 11:12:00 2017 From: "Rebecca Ingle rebecca.ingle[-]epfl.ch" To: CCL Subject: CCL: Virtual Winter School for Computational Chemistry 2018 Message-Id: <-53063-171110035250-2986-3hQ1sqbLGWEkS64JajNzDQ=-=server.ccl.net> X-Original-From: "Rebecca Ingle" Date: Fri, 10 Nov 2017 03:52:48 -0500 Sent to CCL by: "Rebecca Ingle" [rebecca.ingle#,#epfl.ch] The 4th The 4th Virtual Winter School for Computational Chemistry will be held 31st January - 2nd February 2018. Registration is free for all participants and talks will be held live online using conferencing software. More details and registration information can be found on our website. Invited speakers include: Evert Jan Baerends (Free University of Amsterdam) Mark Casida (Universit Grenoble-Alpes) Robert Doerksen (University of Mississippi) Annia Galano (Universidad Autnoma Metropolitana-Iztapalapa) James Gauld (University of Windsor) Denis Jacquemin (University of Nantes) Gershom (Jan) Martin (Weizmann Institute of Science) Debashis Mukherjee (Indian Association for the Cultivation of Science) Marcel Nooijen (University of Waterloo) Cristina Puzzarini (University of Bologna) Krishnan Raghavachari (Indiana University) Edina Rosta (King's College London) Alfredo Simas (Universidade de Federal Pernambuco) The conference will cover a broad range of topics in computational and theoretical chemistry, including wavefunction-based methods, DFT and applications. The aim of the Winterschool is to combine tutorial-style lectures with the latest research results and increase the accessibility of scientific research to all scientists, regardless of situation. There will be an online forum for discussion and for early career scientists to present their work in the form of Single Figure Presentations. We look forward to welcoming you all there. Rebecca Ingle, on behalf of the VWCC organising committee From owner-chemistry@ccl.net Fri Nov 10 11:47:00 2017 From: "Jens Spanget-Larsen spanget]~[ruc.dk" To: CCL Subject: CCL: SV: SV: Reduced-Dimensionality Schemes for anharmonic calculations Message-Id: <-53064-171110050325-13990-cQGx0Fwwm8GSjhWGszuO0g=-=server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744EC641E31MBX2adrucdk_" Date: Fri, 10 Nov 2017 10:03:16 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget. * .ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744EC641E31MBX2adrucdk_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBNYWxnb3J6YXRhLA0KDQoNCg0KSSBhZ3JlZS4gQXMgd2UgbWVudGlvbmVkIGluIG91ciAy MDExIHBhcGVyLCB0aGUgd2F2ZW51bWJlcnMgcHJlZGljdGVkIHdpdGggdGhlIGFuaGFybW9uaWMg UFQyIHByb2NlZHVyZXMgc2VlbSB0byBzdWZmZXIgZnJvbSB1bmRlcmVzdGltYXRpb24gb2YgdGhl 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