How to find the optimized geometry obtained from the guassian 09 is the minimum energy geometry without calculating the vibrational frequencies ?

06 July 2017 9,844 1 View

What is the difference between graphene and graphene nanowalls ?

Is graphene nanowall is different from graphene ?

04 May 2016 1,550 2 View

How to calculate total charge transfer between surface and molecule using Bader Analysis ?

01 February 2016 2,146 8 View

How to calculate the energy levels for acetylene using Huckel Molecular orbital Theory ?

I just want to know how one can use huckel MO theory for acetylene (2 pi bonds~4 electrons).

06 July 2014 8,182 10 View

How to calculate dynamic dielectric constant for a particular concentration of solution?

I optimized a molecule in a specific concentration of solvent (methanol) with dielectric constant (eps)=68.0 (from experiment) using G09. But for doing a frequency calculation it requires eps(inf)...

06 July 2014 7,544 3 View

How to optimize a molecule in a specific concentrated solvent using gaussian g09?

I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in...

05 June 2014 5,555 2 View

How to calculate the bond polarizability in a molecule?

I want to calculate the value of polarizability of the bond in the presence and absence of external field for a molecule

11 December 2013 6,380 10 View

How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?

I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene

11 December 2013 519 10 View

How to differentiate polarizability of a sp bond compare with sp2 bond?

Is there any technique or property by which I can distinguish sp and sp2 bonds theoretically?

11 December 2013 7,379 2 View

Which molecular dynamics technique gives the interaction of small molecules?

I want to study the interaction of non covalent interaction of amino acid and naphthalene.

11 December 2013 6,506 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

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