From owner-chemistry |-at-| ccl.net Mon Sep 17 09:42:01 2018 From: "Adam Kubas ad.kubas * gmail.com" To: CCL Subject: CCL:G: Electron Transfer Integral Calculation Message-Id: <-53462-180917015843-7843-g4o7he2DueXu++LGDBCL2w-#-server.ccl.net> X-Original-From: Adam Kubas Content-Type: multipart/alternative; boundary="0000000000003d9c1305760add51" Date: Mon, 17 Sep 2018 07:58:16 +0200 MIME-Version: 1.0 Sent to CCL by: Adam Kubas [ad.kubas],[gmail.com] --0000000000003d9c1305760add51 Content-Type: text/plain; charset="UTF-8" Dear Kalyan, it depends on the method you want to use for H_ab calculations. If you want to stick to GMH approach then any wave-function method that gives access to exciation energy, excited state dipole moment and transition dipole moment can be used, many of them are implemented in Gaussian. Free ORCA software has number of useful methods, inlcuding efficient multireference approaches. Try to avoid TD-DFT, except some tricks you can play for symmetric dimers it will not provide good H_ab estimates. Constrined DFT and very efficient POD methods is nicely implemented in free CP2K. Simple fragment charge difference method is available online using eCoupling server (http://ecouplingserver.bsc.es/) - it can use otput of multiple programs including Gaussian. Examples are provided. In NWChem you can use corresponding orbital transformation (only UHF orbitals are supported), just look for 'Electron transfer' in the manual. Some FO approach should also be there if I remember correctly. They have CDFT module as well but no coupling calculations (although you can feed such charge-localized orbitals to ET module providing you set density functional to 100% HFX). (a bit of self-advertising comes here, sorry) In case you are interested you can have a look at our benchmarks of various approaches to calculate H_ab: 1) J. Chem. Phys. 140, 104105 (2014) 2) PCCP 17, 14342 (2015) Best wishes, Adam 2018-09-16 22:16 GMT+02:00 Kalyan Jyoti Kalita kkalyanjyoti||gmail.com < owner-chemistry{:}ccl.net>: > > Sent to CCL by: "Kalyan Jyoti Kalita" [kkalyanjyoti/a\gmail.com] > Dear all, > > I am interested in calculation electron charge transfer integral from a > series of dimers of a molecule. But our research group don't have ADF > software. Does anyone know how to calculate charge transfer integral using > Gaussian16 software or any other freeware which can be used to calculate > transfer integral? > > Thank you in advance. > > Kalyan Jyoti Kalita > Indian Institute of Science Education and Research (IISER) Kolkata> > > --0000000000003d9c1305760add51 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Ka= lyan,

it depends on the method you want to use for H_ab = calculations. If you want to stick to GMH approach then any wave-function m= ethod that gives access to exciation energy, excited state dipole moment an= d transition dipole moment can be used, many of them are implemented in Gau= ssian. Free ORCA software has number of useful methods, inlcuding efficient= multireference approaches. Try to avoid TD-DFT, except some tricks you can= play for symmetric dimers it will not provide good H_ab estimates.

Constrined DFT and very efficient POD methods is nicely i= mplemented in free CP2K. Simple fragment charge difference method is availa= ble online using eCoupling server (http://ecouplingserver.bsc.es/) - it can use otput of multiple progr= ams including Gaussian. Examples are provided.=C2=A0

In NWChem you can use corresponding orbital transformation (only UHF orb= itals are supported), just look for 'Electron transfer' in the manu= al. Some FO approach should also be there if I remember correctly. They hav= e CDFT module as well but no coupling calculations (although you can feed s= uch charge-localized orbitals to ET module providing you set density functi= onal to 100% HFX).

(a bit of self-advertising come= s here, sorry)
In case you are interested you can have a look at = our benchmarks of various approaches to calculate H_ab:
1) J. Chem. Ph= ys. 140, 104105 (2014)
2) PCCP 17, 14342 (2015)

Best = wishes,
Adam
2018-09-16 22:16 GMT+02:00 Kalyan Jyoti Kalita= kkalyanjyoti||gmail.com <owner-che= mistry{:}ccl.net>:

Sent to CCL by: "Kalyan Jyoti=C2=A0 Kalita" [kkalyanjyoti/a\gmail.com]=
Dear all,

I am interested in calculation electron charge transfer integral from a ser= ies of dimers of a molecule. But our research group don't have ADF soft= ware. Does anyone know how to calculate charge transfer integral using Gaus= sian16 software or any other freeware which can be used to calculate transf= er integral?

Thank you in advance.

Kalyan Jyoti Kalita
Indian Institute of Science Education and Research (IISER) Kolkata



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