How to calculate binding energy using Gaussian 09?

I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.

01 February 2016 6,115 13 View

How can I calculate how much is the charge transferred between ground and excited states?

Hi, I calculated total density cubes using SCF and CI methods for both ground and excited states. Now I would like to calculate the difference between those two because it gives the information...

01 February 2016 7,594 3 View

Frequency Job stuck in between without an error what might be the reason?

Basically we are trying to calculate the frequency for a particular system but it was stuck in between without showing any error. We are using Gaussian 09 package for our study. The following...

31 December 2015 3,930 3 View

Is there any way to calculate the Dielectric constant of a mixture of two solvents?

I would like to know the Dielectric constant of a mixture of two solvents. In order to optimize few systems in a particular dielectric constant to study the structural properties of few organic...

10 November 2015 8,501 5 View

Can anyone suggest a text book for NBO analysis?

03 April 2015 7,728 5 View

How can I optimize inorganic complexes?

10 November 2014 7,569 8 View

How do you specify the scaling factors?

10 November 2014 3,483 1 View

Will scaling factors affect the absorption spectra?

I am trying to get the absorption spectra for a few molecules but I could not reach the experimental value. Can anyone suggest what to do? (Please provide one or two references)

10 November 2014 8,575 4 View

How can one put a -ve charge along with a radical on a molecule ?

10 November 2014 2,846 2 View

How do we use scaling factors for the Gaussian calculations?

I am trying to optimize a basis set and a particular level of theory to reach the experimental results for UV-Visible spectrum. Can anyone suggest how to incorporate the scaling factors...

09 October 2014 7,310 5 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Why can't make aluminum nitride film successfully by use sputter?

We use reactive sputtering process to make aluminum nitride film, and want to make c-axis aluminum nitride film on a silicon substrate, but the crystal orientation cannot be seen with...

03 March 2021 7,975 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View