From owner-chemistry@ccl.net Sun May 19 20:12:00 2019 From: "Tian Lu sobereva{=}sina.com" To: CCL Subject: CCL: electronic circular dichroism Message-Id: <-53739-190519201035-31236-CX0q7wr/JbizyUv8f644pw:server.ccl.net> X-Original-From: "Tian Lu" Date: Sun, 19 May 2019 20:10:32 -0400 Sent to CCL by: "Tian Lu" [sobereva*o*sina.com] Dear Jorge, I just prepared a detailed tutorial of simulating ECD spectrum based on ORCA and Multiwfn, which are both free softwares. Please check "Simulating UV-Vis and ECD spectra using ORCA and Multiwfn" (http://sobereva.com/485) Best regards, Tian -------------------------- On 18 May 2019, at 15:11, Jorge Iulek iulek/./uepg.br wrote: Sent to CCL by: Jorge Iulek [iulek() uepg.br] Dear all, I have been using gamess-us for a number of qm calculations. Now, I should get ecd (electronic circular dichroism) spectra for some enantiomers. It could be nice if there could be a straight procedure to get results from the qm program and draw a spectrum, preferably able to compare with the experimental one. I look around the internet for tutorials, but could not find. Might someone point me to a tutorial on this, (very much) preferably with free (academic) programs, to get these spectra? Thank you, Jorge From owner-chemistry@ccl.net Sun May 19 21:33:01 2019 From: "=?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= afdemoura%gmail.com" To: CCL Subject: CCL: electronic circular dichroism Message-Id: <-53740-190519171608-15366-NKtIkJ/vAJf8/JPlUAeGcQ|,|server.ccl.net> X-Original-From: =?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= Content-Type: multipart/alternative; boundary="00000000000070eb980589441f80" Date: Sun, 19 May 2019 18:15:50 -0300 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= [afdemoura _ gmail.com] --00000000000070eb980589441f80 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Jorge, I would recommend you Orca for most applications and maybe Grimme's xTB/sTDA for much larger systems (whole proteins, nanoparticles, etc.). Each one has its own manuals/tutorials online, it should be straightforward to get it running. You might also take a look at the tutorial-like review by Jochen Autschbach at https://doi.org/10.1002/chir.20789 Regards Andre On Sat, May 18, 2019 at 10:11 AM Jorge Iulek iulek/./uepg.br < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: Jorge Iulek [iulek() uepg.br] > Dear all, > > I have been using gamess-us for a number of qm calculations. Now, I > should get ecd (electronic circular dichroism) spectra for some > enantiomers. It could be nice if there could be a straight procedure to > get results from the qm program and draw a spectrum, preferably able to > compare with the experimental one. I look around the internet for > tutorials, but could not find. Might someone point me to a tutorial on > this, (very much) preferably with free (academic) programs, to get these > spectra? > > Thank you, > > > Jorge > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 _____________ Prof. Dr. Andr=C3=A9 Farias de Moura Department of Chemistry Federal University of S=C3=A3o Carlos S=C3=A3o Carlos - Brazil phone: +55-16-3351-8090 --00000000000070eb980589441f80 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Jorge,

I would recommen= d you Orca for most applications and maybe Grimme's xTB/sTDA for much l= arger systems (whole proteins, nanoparticles, etc.).

Each one has its own manuals/tutorials online, it should be straigh= tforward to get it running.

You might also take a = look at the tutorial-like review by Jochen Autschbach at https://doi.org/10.1002/chir.20789
Regards

Andre

On Sat, May 18,= 2019 at 10:11 AM Jorge Iulek iulek/./uepg.br <owner-chemistry%x%ccl.net> wrote:
Sent to CCL by: Jorge Iulek [iulek() uepg.br]
Dear all,

=C2=A0=C2=A0=C2=A0=C2=A0 I have been using gamess-us for a number of qm cal= culations. Now, I
should get ecd (electronic circular dichroism) spectra for some
enantiomers. It could be nice if there could be a straight procedure to get results from the qm program and draw a spectrum, preferably able to compare with the experimental one. I look around the internet for
tutorials, but could not find. Might someone point me to a tutorial on
this, (very much) preferably with free (academic) programs, to get these spectra?

=C2=A0=C2=A0=C2=A0=C2=A0 Thank you,


Jorge



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--
_____________

Prof. Dr. Andr=C3=A9 Farias de MouraDepartment of Chemistry
Federal University of S=C3=A3o Carlos
S=C3= =A3o Carlos - Brazil
phone: +55-16-3351-8090
--00000000000070eb980589441f80-- From owner-chemistry@ccl.net Sun May 19 22:08:00 2019 From: "Pablo F. Corregidor pfcorregidor*|*gmail.com" To: CCL Subject: CCL:G: Gaussian 09: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-53741-190519202309-3353-l2wgc4Mx1X1IBRIyI5gtQw-*-server.ccl.net> X-Original-From: "Pablo F. Corregidor" Date: Sun, 19 May 2019 20:23:08 -0400 Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gmail.com] Dear all, I performed an ONIOM calculation of a zeolite cluster by ONIOM methodology (wb97xd/6-31g(d,p):am1) using Gaussian 09 version 9.5 revision D.01. Optimization run and finished OK but when trying with Freq calculation I obtained an error message. Here is the input file: %nprocshared=4 %nprocs=4 %chk=C:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp) AM1\freq4\cluster72t.chk # freq oniom(wb97xd/6-31g(d,p):am1) title... 0 1 0 1 0 1 .. an here are the last lines from the output file: .. dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr called from FIOCnC. Ive tryied increasing the %mem but still have the same result. Is there any solution for this problem? Kind Regards