From owner-chemistry@ccl.net Fri Jul 7 08:19:01 2017 From: "Bertram Jaeger bertram.jaeger+/-physik.tu-berlin.de" To: CCL Subject: CCL: Extract MO data from gaussian calculation Message-Id: <-52877-170707081547-22354-fBht3qFGN25AyEERTNH8gw=server.ccl.net> X-Original-From: "Bertram Jaeger" Date: Fri, 7 Jul 2017 08:15:45 -0400 Sent to CCL by: "Bertram Jaeger" [bertram.jaeger[-]physik.tu-berlin.de] Hello everybody, I have some TD-DFT ( cam-b3lyp / def2tzvpp ) calculations on small Ag and Au cluster. Now I want to understand what happens upon excitation for specific spectral lines. Changes for the geometry is easy to extract from the output file, even for xcited states with the root option. But how to get data on the electron density distribution. One can formchk the checkfile of the output and then visualize e.g. the HOMO level. But from that I dont have numbers. Im interested in changes of the electron density distribution from the ground state to the excited state. Does it extend in a direction or is there a charge transfer to a ligand and if, how much? Sorry if he question is not precise enough. But Im not sure which information were really calculated and can then be extracted and how. From owner-chemistry@ccl.net Fri Jul 7 08:58:00 2017 From: "Tobias Kraemer t.kraemer[A]hw.ac.uk" To: CCL Subject: CCL:G: Extract MO data from gaussian calculation Message-Id: <-52878-170707085713-3700-lkxDwg8gY1FUKqfcM0H56A^-^server.ccl.net> X-Original-From: "Tobias Kraemer" Date: Fri, 7 Jul 2017 08:57:09 -0400 Sent to CCL by: "Tobias Kraemer" [t.kraemer__hw.ac.uk] Dear Bertram, sounds like the information you want is provided by the difference density for a specific excitation. You can plot these and at least this will give you a qualitative picture of the change of the electron density. > From the sign of the isosurface you can identify where the density in a specific transition flows. I don't know how to generate the required files in Gaussian without resorting to the manual myself, but here is a discussion on RG forum that might guide you in the right direction. https://www.researchgate.net/post/Can_you_advise_me_on_electron_density_difference_plots With ORCA you can simply use the orca_plot tool to generate the cube files for visualisation. I am sure it will be as straightforward in other codes. Hope this helps Tobias Sent to CCL by: "Bertram Jaeger" [bertram.jaeger[-]physik.tu-berlin.de] Hello everybody, I have some TD-DFT ( cam-b3lyp / def2tzvpp ) calculations on small Ag and Au cluster. Now I want to understand what happens upon excitation for specific spectral lines. Changes for the geometry is easy to extract from the output file, even for xcited states with the root option. But how to get data on the electron density distribution. One can formchk the checkfile of the output and then visualize e.g. the HOMO level. But from that I dont have numbers. Im interested in changes of the electron density distribution from the ground state to the excited state. Does it extend in a direction or is there a charge transfer to a ligand and if, how much? Sorry if he question is not precise enough. But Im not sure which information were really calculated and can then be extracted and how. From owner-chemistry@ccl.net Fri Jul 7 11:08:00 2017 From: "Guegan Frederic frederic.guegan=-=ens-lyon.fr" To: CCL Subject: CCL:G: Extract MO data from gaussian calculation Message-Id: <-52879-170707110609-26087-jwvEbD6l3T/tDrEyjlHlaA===server.ccl.net> X-Original-From: Guegan Frederic Content-Type: multipart/alternative; boundary="=_1aaaeb10a074dae393cdc8d04df9f00a" Date: Fri, 07 Jul 2017 17:11:57 +0200 MIME-Version: 1.0 Sent to CCL by: Guegan Frederic [frederic.guegan{:}ens-lyon.fr] --=_1aaaeb10a074dae393cdc8d04df9f00a Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Dear Bertram, You may indeed need to compute the electron density difference for your excitations. With Gaussian, you simply need to add the density=current keyword along with TD-DFT in order to store the excited state density. To extract it with cubegen, you then simply have to specify density=CI, and then by subtracting the ground state density you can access the difference density. Then, if you are interested in quantifying the charge transfer, you may use the CT index developed by Tangui Le Bahers: http://pubs.acs.org/doi/abs/10.1021/ct200308m The code can be downloaded from his webpage : http://perso.ens-lyon.fr/tangui.le_bahers/en/researchs/codes Hoping this helps Fred. Le 2017-07-07 14:57, Tobias Kraemer t.kraemer[A]hw.ac.uk a écrit : > Sent to CCL by: "Tobias Kraemer" [t.kraemer__hw.ac.uk] > Dear Bertram, > > sounds like the information you want is provided by the difference density for a specific excitation. You > can plot these and at least this will give you a qualitative picture of the change of the electron density. > >> From the sign of the isosurface you can identify where the density in a specific transition flows. > I don't know how to generate the required files in Gaussian without resorting to the manual myself, but > here is a discussion on RG forum that might guide you in the right direction. > > https://www.researchgate.net/post/Can_you_advise_me_on_electron_density_difference_plots > > With ORCA you can simply use the orca_plot tool to generate the cube files for visualisation. I am sure > it will be as straightforward in other codes. > > Hope this helps > > Tobias > > Sent to CCL by: "Bertram Jaeger" [bertram.jaeger[-]physik.tu-berlin.de] > Hello everybody, > > I have some TD-DFT ( cam-b3lyp / def2tzvpp ) calculations on small Ag and Au cluster. Now I want to > understand what happens upon excitation for specific spectral lines. > Changes for the geometry is easy to extract from the output file, even for xcited states with the root > option. But how to get data on the electron density distribution. One can formchk the checkfile of the > output and then visualize e.g. the HOMO level. But from that I dont have numbers. > > Im interested in changes of the electron density distribution from the ground state to the excited state. > Does it extend in a direction or is there a charge transfer to a ligand and if, how much? > > Sorry if he question is not precise enough. But Im not sure which information were really calculated > and can then be extracted and how.--=_1aaaeb10a074dae393cdc8d04df9f00a Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Bertram,

You may indeed need to compute the electron density difference for your = excitations. With Gaussian, you simply need to add the density=3Dcurrent ke= yword along with TD-DFT in order to store the excited state density. To ext= ract it with cubegen, you then simply have to specify density=3DCI, and the= n by subtracting the ground state density you can access the difference den= sity.

Then, if you are interested in quantifying the charge transfer, you may = use the CT index developed by Tangui Le Bahers:

http://pubs.ac= s.org/doi/abs/10.1021/ct200308m

The code can be downloaded from his webpage :

http://perso.ens-lyon.fr/tangui.le_bahers/en/researchs/codes


Hoping this helps
 
Fred.


Le 2017-07-07 14:57, Tobias Kraemer t.kraemer[A]hw.ac.uk a écrit&= nbsp;:

=
Sent to CCL by: "Tobias  Kraemer" [t.kraemer__hw.ac.uk]
D= ear Bertram,


sounds like the information you want is pr= ovided by the difference density for a specific excitation. You
can = plot these and at least this will give you a qualitative picture of the cha= nge of the electron density.  
From the sign of the isosurface you can identify where= the density in a specific transition flows.
I don't know how to generate the required files in Gaussian without resorti= ng to the manual myself, but
here is a discussion on RG forum that m= ight guide you in the right direction.

https://www.researchgate.net/post/Can_you_advise_me_on_electron_densi= ty_difference_plots

With ORCA you can simply use the orca= _plot tool to generate the cube files for visualisation. I am sure
i= t will be as straightforward in other codes.

Hope this helps
Tobias

 
 


Sen= t to CCL by: "Bertram  Jaeger" [bertram.jaeger[-]physik.tu-berlin.de]<= br /> Hello everybody,

I have some TD-DFT ( cam-b3lyp / def2tz= vpp ) calculations on small Ag and Au cluster. Now I want to
underst= and what happens upon excitation for specific spectral lines.
Changes= for the geometry is easy to extract from the output file, even for xcited = states with the root
option. But how to get data on the electron den= sity distribution. One can formchk the checkfile of the
output and t= hen visualize e.g. the HOMO level. But from that I dont have numbers.
=
Im interested in changes of the electron density distribution from = the ground state to the excited state.
Does it extend in a direction= or is there a charge transfer to a ligand and if, how much?

S= orry if he question is not precise enough. But Im not sure which informatio= n were really calculated
and can then be extracted and how.


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