From owner-chemistry@ccl.net Sun Jun 4 12:57:00 2017 From: "Jens Spanget-Larsen spanget**ruc.dk" To: CCL Subject: CCL:G: Anharmonic Infrared Spectroscopy Message-Id: <-52821-170604043819-31717-Bf8wYwIM3tJkl/skqpTp/w() server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F67448BB1A50FMBX1adrucdk_" Date: Sun, 4 Jun 2017 08:38:11 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget-,-ruc.dk] --_000_A94E15A372E6194CA8719D62642F67448BB1A50FMBX1adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL! 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 ridiculou= s. With smaller basis sets, the results tend to be more realistic. Any expl= anations? 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 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 ------------------------------------------------------ --_000_A94E15A372E6194CA8719D62642F67448BB1A50FMBX1adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear CCL!
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, ar= omatic, C2v symmetrical hydrocarbon. The anharmonic results are obviously ridiculous. With smaller basis sets, the results ten= d 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
            &nb= sp; 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) &nb= sp;      I(anharm)
     1(1)       &nbs= p;      3476.017   3200.902  &= nbsp;  43.37436356    538.05352307
     2(1)       &nbs= p;      3202.964   3109.532  &= nbsp;   0.01728522    255.35137878
     3(1)       &nbs= p;      3200.221   3033.726  &= nbsp;   8.04709323    191.91610101
     4(1)       &nbs= p;      3175.408   3220.259  &= nbsp;   4.37202654   2730.70615470
     5(1)       &nbs= p;      2205.565   2153.406  &= nbsp;   1.97473796     11.71516009
     6(1)       &nbs= p;      1604.309   1584.143  &= nbsp;   6.91156654    634.57714516
     7(1)       &nbs= p;      1432.153   1374.467  &= nbsp;   3.54182113  12790.38891389
     8(1)       &nbs= p;      1263.675   1263.359  &= nbsp;   0.79105395    139.40836060
     9(1)       &nbs= p;      1112.643   1056.598  &= nbsp;   5.36740074   1394.13686552
    10(1)        &nb= sp;     1010.305   1031.530   =    0.00269831     47.10463873
    11(1)        &nb= sp;      717.365    793.822 &n= bsp;    1.28159522 103894.31384900
    12(1)        &nb= sp;      697.978   1794.196  &= nbsp;  67.17706473   1444.46852987
    13(1)        &nb= sp;      505.134   1553.018  &= nbsp;   6.40712425  16868.05994564
    14(1)        &nb= sp;      465.540    608.353 &n= bsp;    2.04849136  24943.02416835
    15(1)        &nb= sp;      115.463    594.923 &n= bsp;    0.77231918   6377.20573512
    16(1)        &nb= sp;      930.354  -1253.748   =    0.00000000      0.00000039
    17(1)        &nb= sp;      653.549  -2649.903   =    0.00000000      0.00000067
    18(1)        &nb= sp;      621.501 -20992.872    = ;  0.00000000      0.01789241
    19(1)        &nb= sp;      355.466  -1676.263   =    0.00000000      0.00001474
    20(1)        &nb= sp;      156.168  -1653.479   =    0.00000000      0.00002682
    21(1)        &nb= sp;      990.196   7085.310  &= nbsp;   0.11097137 176674.25100856
    22(1)        &nb= sp;      925.704  -2638.620   =   16.28434626 228593.72377779
    23(1)        &nb= sp;      811.788   1939.226  &= nbsp;  41.57436680 251187.21629870
    24(1)        &nb= sp;      701.424   1649.690  &= nbsp;  14.23131322 ***************
    25(1)        &nb= sp;      650.217   -656.428  &= nbsp; 106.61652268 433910.83299326
    26(1)        &nb= sp;      493.743  16521.965   =    0.05960240 ***************
    27(1)        &nb= sp;      378.821  -1503.535   =    5.22048529 779479.83775810
    28(1)        &nb= sp;      121.625  -1543.939   =    2.61491704  76301.87107925
    .......

    .......

 

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

  JENS SPANGET-LARSEN   &= nbsp;    Office:       +45= 4674 2710

  Dept. of Science   &nbs= p;       Fax:     &n= bsp;    +45 4674 3011

  Roskilde University   &= nbsp;    Mobile:       +45= 2320 6246

  P.O.Box 260    &nb= sp;           E-Mail:&nbs= p;     spanget!=!ruc.dk=

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

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

--_000_A94E15A372E6194CA8719D62642F67448BB1A50FMBX1adrucdk_-- From owner-chemistry@ccl.net Sun Jun 4 16:11:00 2017 From: "Oliver Koch oliver.koch-,-tu-dortmund.de" To: CCL Subject: CCL: Extended Deadline - Corrected Date (Nov. 5-7, 2017) - 13th GCC Message-Id: <-52822-170604160907-2591-GlsgmZP61MsfsHAvndXyEw a server.ccl.net> X-Original-From: "Oliver Koch" Date: Sun, 4 Jun 2017 16:09:05 -0400 Sent to CCL by: "Oliver Koch" [oliver.koch||tu-dortmund.de] Dear colleagues and friends, I have to apologize for another email regarding the GCC. There were mistakes in some of our announcements: The conference will take place November 5-7, 2017. We also extended the deadline for oral submission and research telegrams to June 14, 2017. ------------------------------------------------------------------- The division Chemistry-Information-Computer (CIC) of the German Chemical Society cordially invites you to participate in the 13th German Conference on Chemoinformatics. The conference will take place November 5- 7, 2017 in Mainz, Germany. The aim of the conference is to reflect and highlight the new role of cheminformatics in the modern information world. It will span a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology; from chem- and bioinformatics to explicit modelling and from industrial applications to fundamental academic research. Confirmed Speakers: * Evan Bolton (NCBI, USA) * David Case (Rutgers University, USA) * Bettina Keller (FU Berlin, Germany) * Frank Kertscher (IBM Watson, Munich, Germany) * Nadine Schneider (Novartis, Switzerland) * Walter Thiel (MPI Muelheim, Germany) * Joerg K. Wegener (Janssen Pharmaceutica, Belgium) There will be sessions on: * Big Data and Deep Learning * Chemical Information * Chemoinformatics and Drug Discovery * Databases and Data Handling * Material Sciences * Molecular Modelling * Protein Modelling * Simulations * Structure Determination * Target and ADMETox prediction The scientific programme will include plenary and contributed lectures, posters and software presentations. The deadline for submissions of oral contributions and research telegrams is June 14, 2017. The deadline for poster submissions is August 30, 2017. See more details at http://www.gdch.de/gcc2017 Registration will open in May 2017 at: http://www.gdch.de/gcc2017 Hope to see you in Mainz, The organizers From owner-chemistry@ccl.net Sun Jun 4 19:22:01 2017 From: "Robert Molt r.molt.chemical.physics-x-gmail.com" To: CCL Subject: CCL:G: Anharmonic Infrared Spectroscopy Message-Id: <-52823-170604165338-16581-ubKBCpHyTvdU1vpIxYHHBA:-:server.ccl.net> X-Original-From: Robert Molt Content-Type: multipart/alternative; boundary="------------BB1F9A86F77FBB8486171C53" Date: Sun, 4 Jun 2017 16:53:30 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics^gmail.com] This is a multi-part message in MIME format. --------------BB1F9A86F77FBB8486171C53 Content-Type: text/plain; charset=windows-1252; format=flowed Content-Transfer-Encoding: 7bit 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=anharm, 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 >--< > > ================================================== > Anharmonic Infrared Spectroscopy > ================================================== > > 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 > > 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 > > > ------------------------------------------------------ > --------------BB1F9A86F77FBB8486171C53 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: 8bit

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=anharm, 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 >--<

 

     ==================================================
              Anharmonic Infrared Spectroscopy
     ==================================================

 

 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

  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

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


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