From owner-chemistry@ccl.net Sun Oct 1 01:07:01 2017 From: "Zachary Smithline zachary.smithline:-:yale.edu" To: CCL Subject: CCL:G: Gaussian ONIOM MM microiterations Message-Id: <-53021-171001010523-1055-USMS+DicAa0E5Kj6fYoaUg * server.ccl.net> X-Original-From: "Zachary Smithline" Date: Sun, 1 Oct 2017 01:05:21 -0400 Sent to CCL by: "Zachary Smithline" [zachary.smithline|yale.edu] Dear All, Does anybody know how to increase the number of microiteration cycles used to relax the MM layer for Gaussian ONIOM calculations? I tried adding the keyword maxmicro to opt and it isn't changing the maximum number of microiterations possible (right now, Gaussian only does 41 cycles for my system, and then throws an error saying it exceeded the maximum of 40 cycles). Thanks in advance, Zach Smithline Yale University From owner-chemistry@ccl.net Sun Oct 1 19:35:01 2017 From: "Thomas Manz thomasamanz**gmail.com" To: CCL Subject: CCL:G: exciting new method to compute bond orders in diverse materials Message-Id: <-53022-171001192945-13124-UGblJhHCRhLlm/aY0tUb9g- -server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary="001a11425952c27705055a84a173" Date: Sun, 1 Oct 2017 17:29:38 -0600 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz[a]gmail.com] --001a11425952c27705055a84a173 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, I would like to bring to your attention an exciting new method to compute bond orders in diverse materials. This method works for various kinds of bonding: covalent, polar-covalent, ionic, metallic, dative (i.e., coordinative Lewis acid-base interaction), electron deficient multi-centered, aromatic, hydrogen bonding, etc. The method has now been programmed into the latest version of the Chargemol program (version 3.5), which can be downloaded from ddec.sourceforge.net. This analyzes the quantum mechanically computed electron and spin density distributions to compute the net atomic charges, bond orders, and atomic spin moments (for magnetic systems). If you are using an earlier version of the Chargemol program, you should download and use the latest version to take advantage of this method for computing bond orders. (The earlier Chargemol versions used a preliminary unpublished precursor to this bond order method. The new published method is much faster and simpler while retaining full accuracy.) The method is reasonably fast. For VASP users, the total cpu time to perform DDEC6 analysis including net atomic charges, atomic spin moments, and bond orders is about 10 seconds per atom. Since the code is parallelized, even materials containing thousands of atoms in the unit cell can be analyzed in under 1 hour. For wfx files (e.g., Gaussian jobs), the cpu time per atom is larger (<=3D ~100 seconds per atom), because the progr= am must generate the density grids from the Gaussian basis set coefficients. The memory requirements are also reasonable. A text file is produced with the list of bond orders and sum of bond orders (SBO) for each atom. This file can be opened using a text editor to read out the bond orders and SBOs. Also, Jmol can read this file and display the chemical structure along with the SBO for each atom as a label (if desired)= . Details of this method are described in the following publication (open access): T. A. Manz, =E2=80=9CIntroducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders,=E2=80=9D RSC Advances, 7 (2017= ) 45552-45581 http://dx.doi.org/10.1039/c7ra07400j Sincerely, Tom Manz --001a11425952c27705055a84a173 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,

I would like to bring to your attention = an exciting new method to compute bond orders in diverse materials. This me= thod works for various kinds of bonding: covalent, polar-covalent, ionic, m= etallic, dative (i.e., coordinative Lewis acid-base interaction), electron = deficient multi-centered, aromatic, hydrogen bonding, etc.

The metho= d has now been programmed into the latest version of the Chargemol program = (version 3.5), which can be downloaded from ddec.sourceforge.net. This analyzes the quantum mechanically c= omputed electron and spin density distributions to compute the net atomic c= harges, bond orders, and atomic spin moments (for magnetic systems). If you= are using an earlier version of the Chargemol program, you should download= and use the latest version to take advantage of this method for computing = bond orders. (The earlier Chargemol versions used a preliminary unpublished= precursor to this bond order method. The new published method is much fast= er and simpler while retaining full accuracy.)

The method is reasona= bly fast. For VASP users, the total cpu time to perform DDEC6 analysis incl= uding net atomic charges, atomic spin moments, and bond orders is about 10 = seconds per atom. Since the code is parallelized, even materials containing= thousands of atoms in the unit cell can be analyzed in under 1 hour. For w= fx files (e.g., Gaussian jobs), the cpu time per atom is larger (<=3D ~1= 00 seconds per atom), because the program must generate the density grids f= rom the Gaussian basis set coefficients. The memory requirements are also r= easonable.

A text file is produced with the list of bond orders and= sum of bond orders (SBO) for each atom. This file can be opened using a te= xt editor to read out the bond orders and SBOs. Also, Jmol can read this fi= le and display the chemical structure along with the SBO for each atom as a= label (if desired).

Details of this method are described in the fol= lowing publication (open access):

T. A. Manz, =E2=80=9CIntroducing D= DEC6 atomic population analysis: part 3. Comprehensive method to compute bo= nd orders,=E2=80=9D RSC Advances, 7 (2017) 45552-45581 http://dx.doi.org/10.1039/c7ra07400j
Sincerely,

Tom Manz
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