From owner-chemistry@ccl.net Thu Nov 9 00:54:00 2017 From: "Malgorzata Biczysko malgorzata.biczysko^^^sns.it" To: CCL Subject: CCL: Reduced-Dimensionality Schemes for anharmonic calculations Message-Id: <-53060-171109005059-24776-kBcj5DeJaf8KcqDlvBZjuQ()server.ccl.net> X-Original-From: Malgorzata Biczysko Content-Type: multipart/alternative; boundary="001a114b8ebaec2f8c055d866288" Date: Thu, 9 Nov 2017 13:50:48 +0800 MIME-Version: 1.0 Sent to CCL by: Malgorzata Biczysko [malgorzata.biczysko .. sns.it] --001a114b8ebaec2f8c055d866288 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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 possibiliti= es: > 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 92 > 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-> > > --=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 --001a114b8ebaec2f8c055d866288 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Juan Ramon Aviles,
the options= you mention are used to perform reduced dimensionality computations from a= lready generated data.

In order to perform cheaper computation= s so to generate only a subset of anharmonic PES and PS you should use:
=

SelectAnharmonicModes

so to specify Freq=3D(Anharmonic,SelectAnharmonicMo= des)

molecule specification

list of modes for anharmonic corrections

=

Please note that you should use opt=3Dtight= (or verytight) convergence criteria prior to anharmonic computations.

<= br>

Best wishes,

Malgorza= ta


-------------= ---

Prof. Malgorzata Biczysko
International C= entre for Quantum and Molecular Structures
Shanghai University, 99 Shang= da Road, Shanghai, 200444 China




2017-11-09 0:44 GMT+08:00 Juan Ramon Aviles Moreno jravimo= r**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



-=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

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--001a114b8ebaec2f8c055d866288-- From owner-chemistry@ccl.net Thu Nov 9 07:45:01 2017 From: "Jens Spanget-Larsen spanget^ruc.dk" To: CCL Subject: CCL: SV: Reduced-Dimensionality Schemes for anharmonic calculations Message-Id: <-53061-171109074328-19950-50YMMFyCrIh58EcG9s23UQ[#]server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744EC63ED85MBX2adrucdk_" Date: Thu, 9 Nov 2017 12:43:19 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget[a]ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744EC63ED85MBX2adrucdk_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBNYWxnb3J6YXRhIGFuZCBKdWFuLg0KDQoNCg0KV2UgdXNlZCB0aGUgIlNlbGVjdEFuaGFy bW9uaWNNb2RlcyIgb3B0aW9uIGluIGEgc3R1ZHkgb2YgT0ggc3RyZXRjaGluZyBtb2RlcyBmb3Ig YSBsYXJnZSBzZXJpZXMgb2YgbW9sZWN1bGVzIHdpdGggaW50cmFtb2xlY3VsYXIgaHlkcm9nZW4g 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