From owner-chemistry {*at*} ccl.net Mon Jun  5 10:04:00 2017
From: "Malgorzata Biczysko malgorzata.biczysko^-^sns.it" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: Anharmonic Infrared Spectroscopy
Message-Id: <-52825-170605074930-31121-QAooQ84a8tchHjkmE0PvWw||server.ccl.net>
X-Original-From: Malgorzata Biczysko <malgorzata.biczysko],[sns.it>
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Date: Mon, 5 Jun 2017 19:49:21 +0800
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Sent to CCL by: Malgorzata Biczysko [malgorzata.biczysko-#-sns.it]
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Dear Jens SPANGET-LARSEN,

there can be few problems, maybe all of them together.

1. Generation of anharmonic force-field and dipole moment derivatives.

To get reliable results FF need to be generated for at least "tight"
optimized structure,
and using at least int=3Dultrafine grid for DFT. If not, numerical errors m=
ay
lead to completely un-reliable results,
like negative frequencies, huge corrections to energies etc.

2. Anharmonic resonances, in particular for intensities (1-1 resonances)

That is most likely the case of modes 2 and 3 which have very similar
harmonic wavenumbers, but just off the default threshold (2cm-1) .
Solution is to change resonance criteria, for instance by using keyword
Resonances=3D(DFreq11=3DXX) xx=3D5 or 10 can be a good choice there also ot=
her
options related to the magnitude of force constants (i.e
Res11F3=3D0.0,Res11F4=3D0.0)

3. Coupling with low-freqency large amplitude motions (LAM) (i.e methyl
rotation)

This can be overcome by excluding LAM from VPT2 treatment, that is well
tested and reliable procedure
it can be done by using the keywords:

DataMod=3DSkipPT2=3DModes RedDim=3DInactive=3D1

mode number

You can note that several procedures, in particular for anharmonic
resonances, including 1-1, have been modified to be more robust
in their default version in G16. But, most importantly there is a large
number of keywords which allow to set up GVPT2 computations accordingly to
the system,
i.e. not using VPT2 for floppy modes etc.

However, first "must" is reliable generation of force constants, so the
warnings in this part need to be also checked.

Hope it helps,

Best wishes,

Malgorzata


2017-06-05 4:53 GMT+08:00 Robert Molt r.molt.chemical.physics-x-gmail.com <
owner-chemistry|,|ccl.net>:

> Is it plausible that there are degeneracies in the vibrational/rotational
> spectrum, leading to the divergences you observe? This would be the most
> obvious explanation for why the numbers blow up for any finite-order
> perturbation theory. Perhaps you have coupled methyl groups?
>
>
> With smaller basis sets, oftentimes the divergences in finite order
> perturbation theory are "masked" (I've seen this with cc-pvdz vs.
> aug-cc-pVDZ), simply because you have not yet encountered the denominator
> problem. It's a "better" answer for wrong reasons.
>
> On 6/4/17 4:38 AM, Jens Spanget-Larsen spanget**ruc.dk wrote:
>
> Dear CCL!
> When I perform Gaussian calculations with the option freq=3Danharm, I
> frequently get strange results (Gaussian 09, Revision D.01). Below is a
> portion of the results of a b3lyp/6-311++G(d,p) calculation on a planar,
> aromatic, C2v symmetrical hydrocarbon. The anharmonic results are obvious=
ly
> ridiculous. With smaller basis sets, the results tend to be more realisti=
c.
> Any explanations?
>
> Yours, Jens >--<
>
>
>
>      =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D
>               Anharmonic Infrared Spectroscopy
>      =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D
>
>
>
>  Fundamental Bands
>  -----------------
>     Mode(Quanta)       E(harm)   E(anharm)       I(harm)        I(anharm)
>      1(1)              3476.017   3200.902     43.37436356    538.0535230=
7
>      2(1)              3202.964   3109.532      0.01728522    255.3513787=
8
>      3(1)              3200.221   3033.726      8.04709323    191.9161010=
1
>      4(1)              3175.408   3220.259      4.37202654   2730.7061547=
0
>      5(1)              2205.565   2153.406      1.97473796     11.7151600=
9
>      6(1)              1604.309   1584.143      6.91156654    634.5771451=
6
>      7(1)              1432.153   1374.467      3.54182113  12790.3889138=
9
>      8(1)              1263.675   1263.359      0.79105395    139.4083606=
0
>      9(1)              1112.643   1056.598      5.36740074   1394.1368655=
2
>     10(1)              1010.305   1031.530      0.00269831     47.1046387=
3
>     11(1)               717.365    793.822      1.28159522 103894.3138490=
0
>     12(1)               697.978   1794.196     67.17706473   1444.4685298=
7
>     13(1)               505.134   1553.018      6.40712425  16868.0599456=
4
>     14(1)               465.540    608.353      2.04849136  24943.0241683=
5
>     15(1)               115.463    594.923      0.77231918   6377.2057351=
2
>     16(1)               930.354  -1253.748      0.00000000      0.0000003=
9
>     17(1)               653.549  -2649.903      0.00000000      0.0000006=
7
>     18(1)               621.501 -20992.872      0.00000000      0.0178924=
1
>     19(1)               355.466  -1676.263      0.00000000      0.0000147=
4
>     20(1)               156.168  -1653.479      0.00000000      0.0000268=
2
>     21(1)               990.196   7085.310      0.11097137 176674.2510085=
6
>     22(1)               925.704  -2638.620     16.28434626 228593.7237777=
9
>     23(1)               811.788   1939.226     41.57436680 251187.2162987=
0
>     24(1)               701.424   1649.690     14.23131322 **************=
*
>     25(1)               650.217   -656.428    106.61652268 433910.8329932=
6
>     26(1)               493.743  16521.965      0.05960240 **************=
*
>     27(1)               378.821  -1503.535      5.22048529 779479.8377581=
0
>     28(1)               121.625  -1543.939      2.61491704  76301.8710792=
5
>     .......
>
>     .......
>
>
>
>   ------------------------------------------------------
>
>   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
> <http://thiele.ruc.dk/%7Espanget>
>
>   ------------------------------------------------------
>
>
>


--=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

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<div dir=3D"ltr">Dear <font face=3D"Courier New">Jens SPANGET-LARSEN,<br><b=
r>there can be few problems, maybe all of them together.<br><br>1. Generati=
on of anharmonic force-field and dipole moment derivatives.<br><br>To get r=
eliable results FF need to be generated for at least &quot;tight&quot; opti=
mized structure,<br>and using at least int=3Dultrafine grid for DFT. If not=
, numerical errors may lead to completely un-reliable results,<br>like nega=
tive frequencies, huge corrections to energies etc.<br><br>2. Anharmonic re=
sonances, in particular for intensities (1-1 resonances)<br><br>That
 is most likely the case of modes 2 and 3 which have very similar=20
harmonic wavenumbers, but just off the default threshold (2cm-1) .<br>Solut=
ion is to change resonance criteria, for instance by using keyword <br>Reso=
nances=3D(DFreq11=3DXX)
 xx=3D5 or 10 can be a good choice there also other options related to the
 magnitude of force constants (i.e Res11F3=3D0.0,Res11F4=3D0.0)<br><br>3. C=
oupling with low-freqency large amplitude motions (LAM) (i.e methyl rotatio=
n)<br><br>This can be overcome by excluding LAM from VPT2 treatment, that i=
s well tested and reliable procedure<br>it can be done by using the keyword=
s:<br><br>DataMod=3DSkipPT2=3DModes RedDim=3DInactive=3D1<br><br>mode numbe=
r<br><br>You
 can note that several procedures, in particular for anharmonic=20
resonances, including 1-1, have been modified to be more robust <br>in=20
their default version in G16. But, most importantly there is a large=20
number of keywords which allow to set up GVPT2 computations accordingly=20
to the system,<br>i.e. not using VPT2 for floppy modes etc. <br><br>However=
, first &quot;must&quot; is reliable generation of force constants, so the =
warnings in this part need to be also checked.<br><br>Hope it helps,<br><br=
>Best wishes,<br><br>Malgorzata<br></font><br><div class=3D"gmail_extra"><b=
r><div class=3D"gmail_quote">2017-06-05 4:53 GMT+08:00 Robert Molt <a href=
=3D"http://r.molt.chemical.physics-x-gmail.com">r.molt.chemical.physics-x-g=
mail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry|,|ccl.ne=
t" target=3D"_blank">owner-chemistry|,|ccl.net</a>&gt;</span>:<br><blockquote=
 class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px so=
lid rgb(204,204,204);padding-left:1ex">
 =20
   =20
 =20
  <div bgcolor=3D"#FFFFFF">
    <p>Is it plausible that there are degeneracies in the
      vibrational/rotational spectrum, leading to the divergences you
      observe? This would be the most obvious explanation for why the
      numbers blow up for any finite-order perturbation theory. Perhaps
      you have coupled methyl groups?</p>
    <p><br>
    </p>
    <p>With smaller basis sets, oftentimes the divergences in finite
      order perturbation theory are &quot;masked&quot; (I&#39;ve seen this =
with
      cc-pvdz vs. aug-cc-pVDZ), simply because you have not yet
      encountered the denominator problem. It&#39;s a &quot;better&quot; an=
swer for
      wrong reasons.<br>
    </p>
    <br>
    <div class=3D"gmail-m_-6728862014968837526moz-cite-prefix">On 6/4/17 4:=
38 AM, Jens Spanget-Larsen
      spanget**<a href=3D"http://ruc.dk" target=3D"_blank">ruc.dk</a> wrote=
:<br>
    </div>
    <blockquote type=3D"cite">
     =20
     =20
      <div style=3D"direction:ltr;font-family:Courier New;color:rgb(0,0,0);=
font-size:10pt">
        <p>Dear CCL!<br>
          When I perform Gaussian calculations with the option
          freq=3Danharm, I frequently get strange results (Gaussian 09,
          Revision D.01). Below is a portion of the results of a
          b3lyp/6-311++G(d,p) calculation on a planar, aromatic, C2v
          symmetrical hydrocarbon. The anharmonic results are obviously
          ridiculous. With smaller basis sets, the results tend to be
          more realistic. Any explanations?</p>
        <p>Yours, Jens &gt;--&lt;</p>
        <p>=C2=A0</p>
        <p>=C2=A0=C2=A0=C2=A0=C2=A0 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<wbr>=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>
          =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 Anharmonic Infrared Spectroscopy<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<wbr>=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</p>
        <p>=C2=A0</p>
        <p>=C2=A0Fundamental Bands<br>
          =C2=A0-----------------<br>
          =C2=A0=C2=A0=C2=A0 Mode(Quanta)=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0 E(harm)=C2=A0=C2=A0 E(anharm)=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0
          I(harm)=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I(anharm)<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 1(1)=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 3476.017=C2=A0=C2=A0 3200.902=C2=
=A0=C2=A0=C2=A0=C2=A0 43.37436356=C2=A0=C2=A0=C2=A0
          538.05352307<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 2(1)=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 3202.964=C2=A0=C2=A0 3109.532=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01728522=C2=A0=C2=A0=C2=A0
          255.35137878<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 3(1)=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 3200.221=C2=A0=C2=A0 3033.726=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 8.04709323=C2=A0=C2=A0=C2=A0
          191.91610101<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 4(1)=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 3175.408=C2=A0=C2=A0 3220.259=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 4.37202654=C2=A0=C2=A0
          2730.70615470<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 5(1)=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 2205.565=C2=A0=C2=A0 2153.406=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.97473796=C2=A0=C2=A0=C2=A0=C2=A0
          11.71516009<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 6(1)=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 1604.309=C2=A0=C2=A0 1584.143=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 6.91156654=C2=A0=C2=A0=C2=A0
          634.57714516<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 7(1)=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 1432.153=C2=A0=C2=A0 1374.467=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 3.54182113=C2=A0
          12790.38891389<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 8(1)=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 1263.675=C2=A0=C2=A0 1263.359=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.79105395=C2=A0=C2=A0=C2=A0
          139.40836060<br>
          =C2=A0=C2=A0=C2=A0=C2=A0 9(1)=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 1112.643=C2=A0=C2=A0 1056.598=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 5.36740074=C2=A0=C2=A0
          1394.13686552<br>
          =C2=A0=C2=A0=C2=A0 10(1)=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 1010.305=C2=A0=C2=A0 1031.530=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0 0.00269831=C2=A0=C2=A0=C2=A0=C2=A0
          47.10463873<br>
          =C2=A0=C2=A0=C2=A0 11(1)=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 717.365=C2=A0=C2=A0=C2=A0 793=
.822=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.28159522
          103894.31384900<br>
          =C2=A0=C2=A0=C2=A0 12(1)=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 697.978=C2=A0=C2=A0 1794.196=
=C2=A0=C2=A0=C2=A0=C2=A0 67.17706473=C2=A0=C2=A0
          1444.46852987<br>
          =C2=A0=C2=A0=C2=A0 13(1)=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 505.134=C2=A0=C2=A0 1553.018=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 6.40712425=C2=A0
          16868.05994564<br>
          =C2=A0=C2=A0=C2=A0 14(1)=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 465.540=C2=A0=C2=A0=C2=A0 608=
.353=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2.04849136=C2=A0
          24943.02416835<br>
          =C2=A0=C2=A0=C2=A0 15(1)=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 115.463=C2=A0=C2=A0=C2=A0 594=
.923=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.77231918=C2=A0=C2=A0
          6377.20573512<br>
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          =C2=A0=C2=A0=C2=A0 .......</p>
        <p>=C2=A0=C2=A0=C2=A0 .......</p>
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    </blockquote>
    <br>
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</blockquote></div><br><br clear=3D"all"><br>-- <br><div class=3D"gmail_sig=
nature"><div dir=3D"ltr"><span style=3D"background-color:rgb(255,255,255)">=
<font face=3D"Verdana">Prof. Malgorzata Biczysko</font></span><div><div><p =
style=3D"margin:0px 0px 10px;font-size:15px;line-height:20px"><span style=
=3D"background-color:rgb(255,255,255)"><font face=3D"Verdana">International=
 Centre for Quantum and Molecular Structures,<br>1/F Building E,<br>Shangha=
i University,<br>99 Shangda Road, Shanghai, 200444 China<br>e-mail: <a href=
=3D"mailto:biczysko|,|shu.edu.cn" target=3D"_blank">biczysko|,|shu.edu.cn</a></=
font></span></p><p style=3D"margin:0px 0px 10px;font-size:15px;line-height:=
20px"><span style=3D"font-family:Verdana;background-color:rgb(255,255,255)"=
><a href=3D"http://icqms.shu.edu.cn" target=3D"_blank">http://icqms.shu.edu=
.cn</a></span></p><p style=3D"margin:0px 0px 10px;font-family:Cantarell;fon=
t-size:15px;line-height:20px"><span style=3D"background-color:rgb(255,255,2=
55)">=E4=B8=8A=E6=B5=B7=E5=A4=A7=E5=AD=A6=E9=87=8F=E5=AD=90=E4=B8=8E=E5=88=
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p><p style=3D"margin:0px 0px 10px;font-family:Cantarell;font-size:15px;line=
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