How to calculate condensed fuki function of an inorganic molecule by using HOMO/LUMO density?

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How to do band structure calculations for organic crystals using Quantum Espresso ?

Hi, everyone. I am trying to perform the band structure calculations for the organic crystals using quantum espresso. The first step (SCF job) is resulted with normal termination. But, there is...

10 November 2017 3,086 3 View

What should be better suitable functional/basis sets for optical properties calculation of the compounds with zinc atoms or any transition metals ?

Calculation in Gaussian 09 only. Some one please suggest. Thank You..

31 December 2016 1,949 9 View

How to determine the short-circuit current, fill factor and efficieny theoretically for the organic molecules used for solar cell applicatios ?

basically about the theoretical approach for power conversion efficiency of the solar cells

04 May 2016 2,103 3 View

How to obtained the minimum inter molecular distance and angles between the molecules in crystallographic arrangement (crystal structures) ?

Suppose , I have the crystal structures for any molecules, then how to obtained the minimum inter molecular distance from crystal structures ?

04 May 2016 1,134 4 View

How can I calculate Wiberg bond index from the Gaussian NBO analysis?

Can someone provide the input gaussian syntax for calculating Wiberg bond index.

03 April 2016 3,850 3 View

How can I install GROMACS (latest version) in Ubuntu 14.04 ?

I have downloaded Gromacs software, but facing problem in installing. Please suggest me. Thank You.

01 February 2016 3,613 7 View

Can anyone please mention about, how to run molecular dynamics simulation in Turbomole software ?

MD Simulations in Turbomole..

01 February 2016 9,655 1 View

How can I do molecular dynamics simulation using cp2k program ?

What are the basic steps for performing molecular dynamic simulation through cp2k in ubuntu ?

07 August 2015 1,280 1 View

Approaching different basis sets in calculations, does it mean that higher basis set will give better result ?

particularly calculations, where GAUSSIAN 09 is being used.

07 August 2015 4,814 4 View

Why are we doing Molecular dynamics simulation? What is the need of it?

Actually in the MD simulation, extreme temp and pressure is needed. we are setting different temp and pressure for our calculation. Actually I didn't get that point, fixing temp and pressure for...

03 April 2015 807 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

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

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 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