From owner-chemistry@ccl.net Mon Jun  5 09:29:00 2017
From: "Alcides Simao alsimao(!)gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Anharmonic Infrared Spectroscopy
Message-Id: <-52824-170604170255-21190-yTDPXkmqpIK+dcal+YkyIQ/a\server.ccl.net>
X-Original-From: Alcides Simao <alsimao_+_gmail.com>
Content-Type: multipart/alternative; boundary="94eb2c0be38666fca9055128b5f9"
Date: Sun, 04 Jun 2017 21:02:36 +0000
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Sent to CCL by: Alcides Simao [alsimao-.-gmail.com]
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Welcome to the strange world of DFT implementation in quantum chemistry
packages.

There isn't but one single implementation of B3LYP, but rather several,
differing essentially at the way the LDA correlation function is defined.
By default, Gaussian uses the Vosko-Wilk-Nusair (VWN) - III implementation,
whereas other software, like ORCA, uses both the -III and -V
implementations - in other words, B3LYP and B3LYP/G-G.

So, differences in the way these correlation functions are written may very
well induce differences in both intensity and wavenumber.

But there are other special issues to take into account - how is the
numerical derivation carried out (methodology). This has a huge impact in
the precision - and validity - of the calculation.

There are a couple of discussions around regarding this issues. As for the
basis set effect - the smaller it is, the more simplistic the system is
described, which in turn ends up with more similar results (despite the use
of (an)harmonicity)

So, you could see if ORCA reproduces your results OR you can increase the
accuracy of your calculation and see if by using more tight criterias if
the phenomena is still reproducible.

Still, I'm a bit baffled at your results. Perhaps someone can offer a more
detailed explanation to this phenomena - of which I am extremely curious to
understand, too!

Best regards!

Alcides

---------- Forwarded message ---------
> From: Jens Spanget-Larsen spanget**ruc.dk <owner-chemistry||ccl.net>
Date: domingo, 4/06/2017 =C3=A0s 19:51
Subject: CCL:G: Anharmonic Infrared Spectroscopy
To: Simao, Alcides  <alsimao||gmail.com>


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 obviously
ridiculous. With smaller basis sets, the results tend to be more realistic.
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    538.05352307
     2(1)              3202.964   3109.532      0.01728522    255.35137878
     3(1)              3200.221   3033.726      8.04709323    191.91610101
     4(1)              3175.408   3220.259      4.37202654   2730.70615470
     5(1)              2205.565   2153.406      1.97473796     11.71516009
     6(1)              1604.309   1584.143      6.91156654    634.57714516
     7(1)              1432.153   1374.467      3.54182113  12790.38891389
     8(1)              1263.675   1263.359      0.79105395    139.40836060
     9(1)              1112.643   1056.598      5.36740074   1394.13686552
    10(1)              1010.305   1031.530      0.00269831     47.10463873
    11(1)               717.365    793.822      1.28159522 103894.31384900
    12(1)               697.978   1794.196     67.17706473   1444.46852987
    13(1)               505.134   1553.018      6.40712425  16868.05994564
    14(1)               465.540    608.353      2.04849136  24943.02416835
    15(1)               115.463    594.923      0.77231918   6377.20573512
    16(1)               930.354  -1253.748      0.00000000      0.00000039
    17(1)               653.549  -2649.903      0.00000000      0.00000067
    18(1)               621.501 -20992.872      0.00000000      0.01789241
    19(1)               355.466  -1676.263      0.00000000      0.00001474
    20(1)               156.168  -1653.479      0.00000000      0.00002682
    21(1)               990.196   7085.310      0.11097137 176674.25100856
    22(1)               925.704  -2638.620     16.28434626 228593.72377779
    23(1)               811.788   1939.226     41.57436680 251187.21629870
    24(1)               701.424   1649.690     14.23131322 ***************
    25(1)               650.217   -656.428    106.61652268 433910.83299326
    26(1)               493.743  16521.965      0.05960240 ***************
    27(1)               378.821  -1503.535      5.22048529 779479.83775810
    28(1)               121.625  -1543.939      2.61491704  76301.87107925
    .......

    .......



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

  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

  ------------------------------------------------------
--=20
Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student

University of Coimbra Office: +351 239 852 080 / Fax: +351 239 827 703
Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA,
PORTUGAL
Website: http://www.qui.uc.pt/

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--94eb2c0be38666fca9055128b5f9--


From owner-chemistry@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>
Content-Type: multipart/alternative; boundary="94eb2c1cccaa084f0505513518a6"
Date: Mon, 5 Jun 2017 19:49:21 +0800
MIME-Version: 1.0


Sent to CCL by: Malgorzata Biczysko [malgorzata.biczysko-#-sns.it]
--94eb2c1cccaa084f0505513518a6
Content-Type: text/plain; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

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

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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>
          =C2=A0=C2=A0=C2=A0 16(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 930.354=C2=A0 -1253.748=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0
          0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00000039<br>
          =C2=A0=C2=A0=C2=A0 17(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 653.549=C2=A0 -2649.903=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0
          0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00000067<br>
          =C2=A0=C2=A0=C2=A0 18(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 621.501 -20992.872=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0
          0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01789241<br>
          =C2=A0=C2=A0=C2=A0 19(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 355.466=C2=A0 -1676.263=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0
          0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00001474<br>
          =C2=A0=C2=A0=C2=A0 20(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 156.168=C2=A0 -1653.479=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0
          0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00002682<br>
          =C2=A0=C2=A0=C2=A0 21(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 990.196=C2=A0=C2=A0 7085.310=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.11097137
          176674.25100856<br>
          =C2=A0=C2=A0=C2=A0 22(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 925.704=C2=A0 -2638.620=C2=A0=
=C2=A0=C2=A0=C2=A0 16.28434626
          228593.72377779<br>
          =C2=A0=C2=A0=C2=A0 23(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 811.788=C2=A0=C2=A0 1939.226=
=C2=A0=C2=A0=C2=A0=C2=A0 41.57436680
          251187.21629870<br>
          =C2=A0=C2=A0=C2=A0 24(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 701.424=C2=A0=C2=A0 1649.690=
=C2=A0=C2=A0=C2=A0=C2=A0 14.23131322
          ***************<br>
          =C2=A0=C2=A0=C2=A0 25(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 650.217=C2=A0=C2=A0 -656.428=
=C2=A0=C2=A0=C2=A0 106.61652268
          433910.83299326<br>
          =C2=A0=C2=A0=C2=A0 26(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 493.743=C2=A0 16521.965=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0 0.05960240
          ***************<br>
          =C2=A0=C2=A0=C2=A0 27(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 378.821=C2=A0 -1503.535=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0 5.22048529
          779479.83775810<br>
          =C2=A0=C2=A0=C2=A0 28(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 121.625=C2=A0 -1543.939=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0 2.61491704=C2=A0
          76301.87107925<br>
          =C2=A0=C2=A0=C2=A0 .......</p>
        <p>=C2=A0=C2=A0=C2=A0 .......</p>
        <div>
          <div style=3D"font-size:13px;font-family:Tahoma">
            <p>=C2=A0</p>
            <p><font face=3D"Courier New"><font size=3D"2">=C2=A0 </font>--=
----------------------------<wbr>------------------------</font></p>
            <p><font face=3D"Courier New">=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<a href=3D"tel:=
+45%2046%2074%2027%2010" value=3D"+4546742710" target=3D"_blank">+45 4674 2=
710</a></font></p>
            <p><font face=3D"Courier New">=C2=A0 Dept. of Science=C2=A0=C2=
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                Fax:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =
<a href=3D"tel:+45%2046%2074%2030%2011" value=3D"+4546743011" target=3D"_bl=
ank">+45 4674 3011</a></font></p>
            <p><font face=3D"Courier New">=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<a href=3D"tel:=
+45%2023%2020%2062%2046" value=3D"+4523206246" target=3D"_blank">+45 2320 6=
246</a></font></p>
            <p><font face=3D"Courier New">=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=A0<a href=3D"mailto:spa=
nget%7C%7Cruc.dk" target=3D"_blank">spanget||ruc.dk</a></font></p>
            <p><font face=3D"Courier New">=C2=A0 DK-4000 Roskilde,
                Denmark=C2=A0=C2=A0Web: <a href=3D"http://thiele.ruc.dk/%7E=
spanget" target=3D"_blank">
                  thiele.ruc.dk/~spanget</a></font></p>
            <p><font face=3D"Courier New">=C2=A0
                ------------------------------<wbr>------------------------=
</font></p>
          </div>
        </div>
      </div>
    </blockquote>
    <br>
  </div>

</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=
=86=E5=AD=90=E7=BB=93=E6=9E=84=E5=9B=BD=E9=99=85=E4=B8=AD=E5=BF=83</span></=
p><p style=3D"margin:0px 0px 10px;font-family:Cantarell;font-size:15px;line=
-height:20px"><span style=3D"background-color:rgb(255,255,255)">=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</span></p></div></div></div></div>
</div></div>

--94eb2c1cccaa084f0505513518a6--


From owner-chemistry@ccl.net Mon Jun  5 11:40:00 2017
From: "Theo Keane t.keane++sheffield.ac.uk" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: Anharmonic Infrared Spectroscopy
Message-Id: <-52826-170605112536-26702-11TbBJaahTT9k90nA04O4g-*-server.ccl.net>
X-Original-From: Theo Keane <t.keane##sheffield.ac.uk>
Content-Type: multipart/alternative; boundary="f403045ec282c73c6f0551381cf8"
Date: Mon, 5 Jun 2017 16:25:05 +0100
MIME-Version: 1.0


Sent to CCL by: Theo Keane [t.keane]|[sheffield.ac.uk]
--f403045ec282c73c6f0551381cf8
Content-Type: text/plain; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

Dear Jens,

It would be helpful if you could provide a little more detail about your
input file, especially if you've used any additional keywords to tune your
GVPT2 calculation.

One thing to consider is that anharmonic calculations are exceedingly
sensitive to the quality of your integration grid and can be sensitive to
convergence criteria. Recall that GVPT2 includes some 4th order derivative
terms, so it's best to use int=3Dsuperfine if you can. It's also a good ide=
a
to employ very tight convergence criteria. (Obviously this will increase
the cost of your calculation) This is advocated by Barone and co-workers in
PCCP, 2014, 16, 1759 (doi:10.1039/C3CP53413H)

You might also want to try excluding low energy vibrational modes (e.g.
>100 cm-1) from the perturbative treatment. This is because low energy
modes tend to correspond to movements on relatively flat parts of the PES
(e.g. the derivatives are small). This means they are quite sensitive to
the quality of the grid and the convergence criteria.

Hope that helps,


Theo


On 4 June 2017 at 22:02, Alcides Simao alsimao(!)gmail.com <
owner-chemistry]-[ccl.net> wrote:

> Welcome to the strange world of DFT implementation in quantum chemistry
> packages.
>
> There isn't but one single implementation of B3LYP, but rather several,
> differing essentially at the way the LDA correlation function is defined.
> By default, Gaussian uses the Vosko-Wilk-Nusair (VWN) - III
> implementation, whereas other software, like ORCA, uses both the -III and
> -V implementations - in other words, B3LYP and B3LYP/G-G.
>
> So, differences in the way these correlation functions are written may
> very well induce differences in both intensity and wavenumber.
>
> But there are other special issues to take into account - how is the
> numerical derivation carried out (methodology). This has a huge impact in
> the precision - and validity - of the calculation.
>
> There are a couple of discussions around regarding this issues. As for th=
e
> basis set effect - the smaller it is, the more simplistic the system is
> described, which in turn ends up with more similar results (despite the u=
se
> of (an)harmonicity)
>
> So, you could see if ORCA reproduces your results OR you can increase the
> accuracy of your calculation and see if by using more tight criterias if
> the phenomena is still reproducible.
>
> Still, I'm a bit baffled at your results. Perhaps someone can offer a mor=
e
> detailed explanation to this phenomena - of which I am extremely curious =
to
> understand, too!
>
> Best regards!
>
> Alcides
>
>
> ---------- Forwarded message ---------
> From: Jens Spanget-Larsen spanget**ruc.dk <owner-chemistry]-[ccl.net>
> Date: domingo, 4/06/2017 =C3=A0s 19:51
> Subject: CCL:G: Anharmonic Infrared Spectroscopy
> To: Simao, Alcides  <alsimao]-[gmail.com>
>
>
> 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
>
>   ------------------------------------------------------
> --
> Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student
>
> University of Coimbra Office: +351 239 852 080 <+351%20239%20852%20080> /
> Fax: +351 239 827 703 <+351%20239%20827%20703>
> Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA=
,
> PORTUGAL
> Website: http://www.qui.uc.pt/
>
> This e-mail message may contain confidential or legally privileged
> information and is intended only for the use of the intended recipient(s)=
.
> Any unauthorized disclosure, dissemination, distribution, copying or the
> taking of any action in reliance on the information herein is prohibited.
> E-mails are not secure and cannot be guaranteed to be error free as they
> can be intercepted, amended, or contain viruses. Anyone who communicates
> with us by e-mail is deemed to have accepted these risks. University of
> Coimbra is not responsible for errors or omissions in this message and
> denies any responsibility for any damage arising from the use of e-mail.
> Any opinion and other statement contained in this message and any
> attachment are solely those of the author and do not necessarily represen=
t
> those of the company.
>
> [image: Follow me on ResearchGate]
> <https://www.researchgate.net/profile/Alcides_Simao?cp=3Dshp>
>
>
>


--=20
########################################################
Dr Theo Keane                EPSRC Doctoral Prize Fellow
Department of Chemistry, Room G8   w: www.theokeane.net
The University of Sheffield        e: t.keane]-[shef.ac.uk
Sheffield S3 7HF, UK               t: +44 114 222 9529
########################################################

--f403045ec282c73c6f0551381cf8
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Dear Jens,<div><br></div><div>It would be helpful if you c=
ould provide a little more detail about your input file, especially if you&=
#39;ve used any additional keywords to tune your GVPT2 calculation.</div><d=
iv><br></div><div>One thing to consider is that anharmonic calculations are=
 exceedingly sensitive to the quality of your integration grid and can be s=
ensitive to convergence criteria. Recall that GVPT2 includes some 4th order=
 derivative terms, so it&#39;s best to use int=3Dsuperfine if you can. It&#=
39;s also a good idea to employ very tight convergence criteria. (Obviously=
 this will increase the cost of your calculation) This is advocated by Baro=
ne and co-workers in PCCP, 2014, 16, 1759 (doi:10.1039/C3CP53413H)</div><di=
v><br></div><div>You might also want to try excluding low energy vibrationa=
l modes (e.g. &gt;100 cm-1) from the perturbative treatment. This is becaus=
e low energy modes tend to correspond to movements on relatively flat parts=
 of the PES (e.g. the derivatives are small). This means they are quite sen=
sitive to the quality of the grid and the convergence criteria.</div><div><=
br></div><div>Hope that helps,</div><div><br></div><div><br></div><div>Theo=
</div><div><br></div></div><div class=3D"gmail_extra"><br><div class=3D"gma=
il_quote">On 4 June 2017 at 22:02, Alcides Simao alsimao(!)<a href=3D"http:=
//gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-ch=
emistry]-[ccl.net" target=3D"_blank">owner-chemistry]-[ccl.net</a>&gt;</span> w=
rote:<br><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;borde=
r-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr">Welcome to the str=
ange world of DFT implementation in quantum chemistry packages.<br><br>Ther=
e isn&#39;t but one single implementation of B3LYP, but rather several, dif=
fering essentially at the way the LDA correlation function is defined. By d=
efault, Gaussian uses the=C2=A0<span style=3D"color:rgb(34,34,34);font-size=
:14px">Vosko-Wilk-Nusair</span>=C2=A0(VWN) - III implementation, whereas ot=
her software, like ORCA, uses both the -III and -V implementations - in oth=
er words, B3LYP and B3LYP/G-G.<br><br>So, differences in the way these corr=
elation functions are written may very well induce differences in both inte=
nsity and wavenumber.<br><br>But there are other special issues to take int=
o account - how is the numerical derivation carried out (methodology). This=
 has a huge impact in the precision - and validity - of the calculation.<br=
><br>There are a couple of discussions around regarding this issues. As for=
 the basis set effect - the smaller it is, the more simplistic the system i=
s described, which in turn ends up with more similar results (despite the u=
se of (an)harmonicity) <br><br>So, you could see if ORCA reproduces your re=
sults OR you can increase the accuracy of your calculation and see if by us=
ing more tight criterias if the phenomena is still reproducible. =C2=A0<br>=
<br>Still, I&#39;m a bit baffled at your results. Perhaps someone can offer=
 a more detailed explanation to this phenomena - of which I am extremely cu=
rious to understand, too!<br><br>Best regards!<br><br>Alcides<div><div clas=
s=3D"h5"><br><br><div class=3D"gmail_quote"><div dir=3D"ltr">---------- For=
warded message ---------<br>From: Jens Spanget-Larsen spanget**<a href=3D"h=
ttp://ruc.dk" target=3D"_blank">ruc.dk</a> &lt;<a href=3D"mailto:owner-chem=
istry]-[ccl.net" target=3D"_blank">owner-chemistry]-[ccl.net</a>&gt;<br>Date: d=
omingo, 4/06/2017 =C3=A0s 19:51<br>Subject: CCL:G: Anharmonic Infrared Spec=
troscopy<br>To: Simao, Alcides  &lt;<a href=3D"mailto:alsimao]-[gmail=
.com" target=3D"_blank">alsimao]-[gmail.com</a>&gt;<br></div><br><br>




<div>
<div style=3D"direction:ltr;font-family:Courier New;color:#000000;font-size=
:10pt">
<p>Dear CCL!<br>
When I perform Gaussian calculations with the option freq=3Danharm, I frequ=
ently 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 ten=
d 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=
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=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>
=C2=A0=C2=A0=C2=A0 16(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 930.354=C2=A0 -1253.748=C2=A0=C2=A0=C2=A0=
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=C2=A0=C2=A0=C2=A0 17(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 653.549=C2=A0 -2649.903=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00000067<br>
=C2=A0=C2=A0=C2=A0 18(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 621.501 -20992.872=C2=A0=C2=A0=C2=A0=C2=
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=C2=A0=C2=A0=C2=A0 19(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 355.466=C2=A0 -1676.263=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00001474<br>
=C2=A0=C2=A0=C2=A0 20(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 156.168=C2=A0 -1653.479=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 0.00000000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00002682<br>
=C2=A0=C2=A0=C2=A0 21(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 990.196=C2=A0=C2=A0 7085.310=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0 0.11097137 176674.25100856<br>
=C2=A0=C2=A0=C2=A0 22(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 925.704=C2=A0 -2638.620=C2=A0=C2=A0=C2=A0=
=C2=A0 16.28434626 228593.72377779<br>
=C2=A0=C2=A0=C2=A0 23(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 811.788=C2=A0=C2=A0 1939.226=C2=A0=C2=A0=
=C2=A0=C2=A0 41.57436680 251187.21629870<br>
=C2=A0=C2=A0=C2=A0 24(1)=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
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=C2=A0=C2=A0 14.23131322 ***************<br>
=C2=A0=C2=A0=C2=A0 25(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 650.217=C2=A0=C2=A0 -656.428=C2=A0=C2=A0=
=C2=A0 106.61652268 433910.83299326<br>
=C2=A0=C2=A0=C2=A0 26(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 493.743=C2=A0 16521.965=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 0.05960240 ***************<br>
=C2=A0=C2=A0=C2=A0 27(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 378.821=C2=A0 -1503.535=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 5.22048529 779479.83775810<br>
=C2=A0=C2=A0=C2=A0 28(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 121.625=C2=A0 -1543.939=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 2.61491704=C2=A0 76301.87107925<br>
=C2=A0=C2=A0=C2=A0 .......</p>
<p>=C2=A0=C2=A0=C2=A0 .......</p>
<div>
<div style=3D"FONT-SIZE:13px;FONT-FAMILY:Tahoma">
<p><font face=3D"Courier New"><font size=3D"2"></font></font>=C2=A0</p>
<p><font face=3D"Courier New"><font size=3D"2">=C2=A0 </font>--------------=
----------------<wbr>------------------------</font></p>
<p><font face=3D"Courier New">=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<a hre=
f=3D"tel:+45%2046%2074%2027%2010" value=3D"+4546742710" target=3D"_blank">+=
45 4674 2710</a></font></p>
<p><font face=3D"Courier New">=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 <a href=3D"tel:+45%2046%2074%2030%2011" value=3D"+=
4546743011" target=3D"_blank">+45 4674 3011</a></font></p>
<p><font face=3D"Courier New">=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<a hre=
f=3D"tel:+45%2023%2020%2062%2046" value=3D"+4523206246" target=3D"_blank">+=
45 2320 6246</a></font></p>
<p><font face=3D"Courier New">=C2=A0 P.O.Box 260=C2=A0=C2=A0=C2=A0=C2=A0=C2=
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<p><font face=3D"Courier New">=C2=A0 DK-4000 Roskilde, Denmark=C2=A0=C2=A0W=
eb: <a href=3D"http://thiele.ruc.dk/~spanget" target=3D"_blank">
thiele.ruc.dk/~spanget</a></font></p>
<p><font face=3D"Courier New">=C2=A0 ------------------------------<wbr>---=
---------------------</font></p>
</div>
</div>
</div>
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</div></div></div></div><span class=3D"HOEnZb"><font color=3D"#888888"><div=
 dir=3D"ltr">-- <br></div><div data-smartmail=3D"gmail_signature"><div dir=
=3D"ltr">Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student<br><br><p style=3D"c=
olor:rgb(0,0,0);font-family:helvetica,arial,sans-serif;font-size:10px;line-=
height:11px"><span id=3D"m_5792273806946576022inbox-inbox-company-input" cl=
ass=3D"m_5792273806946576022inbox-inbox-txt" style=3D"font-weight:bold;colo=
r:rgb(153,153,153)">University of Coimbra</span>=C2=A0<span id=3D"m_5792273=
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ox-txt" style=3D"color:rgb(153,153,153)">Office:=C2=A0</span><span id=3D"m_=
5792273806946576022inbox-inbox-office-input" class=3D"m_5792273806946576022=
inbox-inbox-txt" style=3D"color:rgb(153,153,153)"><a href=3D"tel:+351%20239=
%20852%20080" value=3D"+351239852080" target=3D"_blank">+351 239 852 080</a=
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022inbox-inbox-address-sep"><br></span><span id=3D"m_5792273806946576022inb=
ox-inbox-address-input" class=3D"m_5792273806946576022inbox-inbox-txt" styl=
e=3D"color:rgb(153,153,153)">Departamento de Qu=C3=ADmica da Universidade d=
e Coimbra, 3004-535 COIMBRA, PORTUGAL</span><br>Website:=C2=A0<a id=3D"m_57=
92273806946576022inbox-inbox-website-input" class=3D"m_5792273806946576022i=
nbox-inbox-link" href=3D"http://www.qui.uc.pt/" style=3D"color:rgb(221,162,=
0)" target=3D"_blank">http://www.qui.uc.pt/</a></p><p style=3D"color:rgb(0,=
0,0);font-family:&quot;times new roman&quot;;font-size:medium;line-height:n=
ormal"><span style=3D"color:rgb(153,153,153);font-family:helvetica,arial,sa=
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amily:&quot;times new roman&quot;;font-size:medium;line-height:normal"><spa=
n style=3D"color:rgb(153,153,153);font-family:helvetica,arial,sans-serif;fo=
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normal;letter-spacing:normal;line-height:normal;text-align:start;text-inden=
t:0px;text-transform:none;white-space:normal;word-spacing:0px"><a title=3D"=
Follow me on ResearchGate" href=3D"https://www.researchgate.net/profile/Alc=
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<br><p></p><br></div></div>
</font></span></blockquote></div><br><br clear=3D"all"><div><br></div>-- <b=
r><div class=3D"gmail_signature" data-smartmail=3D"gmail_signature"><div di=
r=3D"ltr"><div><div><div><span style=3D"font-family:courier new,monospace">=
########################################################<br></span></div><s=
pan style=3D"font-family:courier new,monospace">Dr Theo Keane =C2=A0 =C2=A0=
 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 EPSRC Doctoral Pri=
ze Fellow<br></span></div></div><div><span style=3D"font-family:courier new=
,monospace">Department of Chemistry, Room G8=C2=A0=C2=A0 w: <a href=3D"http=
://www.theokeane.net" target=3D"_blank">www.theokeane.net</a> <br></span></=
div><span style=3D"font-family:courier new,monospace">The University of She=
ffield=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 e: <a href=3D"mailto:t.kea=
ne]-[shef.ac.uk" target=3D"_blank">t.keane]-[shef.ac.uk</a><br>Sheffield S3 7HF=
, UK =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 t: +44 114 222 9=
529=C2=A0 <br></span><div><span style=3D"font-family:courier new,monospace"=
>########################################################</span></div></div=
></div>
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