Which one needs to be considered in the calculation of IP/EA? Either Adiabatic Approximation or Vertical Approximation?

01 February 2016 5,837 3 View

Is it possible to calculate Two Photon Absorption using Gaussian 09?

Hi, I want to do Two Photon Absorption calculations for some Donor-Acceptor materials to study the NLO properties. Is it possible to do it with Gaussian 09 ? Thank you Saisudhakar

10 November 2015 6,370 3 View

Is it possible to build a crystal structure of a particular molecule using Gaussian 09?

Hi, I have no experimental data but I want to build a crystal structure of a particular molecule and do some calculations. Is it possible with Gaussian 09?

10 November 2015 9,143 0 View

How do I calculate refractive index using Gaussian 09?

Hi, I want to do excited state calculation of anthracene in its solid state environment. For that we required static dielectric constant (eps=number) and dynamic dielectric constant...

06 July 2015 7,294 18 View

Is there any way to obtain approximate or accurate molar extinction coefficients?

02 March 2015 1,480 16 View

What should I do when i get oscillator strength values more than 1?

29 October 2014 9,814 11 View

What should I do when i get oscillator strength values more than 1?

09 October 2014 5,074 11 View

How does one calculate charge carrier mobilities?

Is it possible to calculate charge carrier mobilities in a molecule using reorganization energies?

07 August 2014 670 1 View

How does one generate Graphyne and Graphdiyne structures?

How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)

07 August 2014 7,889 2 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

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View