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 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

What is the keyword for pH in Gaussian 09?

I want to check optical/electronic properties of some molecules at different pHs. Is there any keyword to set the pH manually in Gaussian 09?

03 April 2014 8,578 1 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

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View