What are some density functionals available in Gaussian 16w which can be used for study metal nano clusters?

I am new to the nano cluster simulations and I have access to only Gaussian 16 ab initio package. I don't have access to any other solid state package like quantum espresso or VASP etc. Most of...

03 April 2019 4,486 9 View

How to calculate reaction rate for the surface reaction theoretically, by using data from ab initio programs?

I am working on the reaction on the surface of water ice using ab initio and density functional methods. Suppose If a molecule A is adsorbed on the surface of water ice and B react with that...

09 October 2018 6,201 4 View

I am trying to optmize a reaction complex but run always breaks. what should I do?

04 May 2017 5,260 14 View

How to verify that some reaction system do not have transition state ?

I am working on the formation of amino acids in the interstellar medium. most of the time I use radicals like CH, Cooh, CH2, NH etc in different steps of my reaction like CH+COOH----->HCCooh...

01 January 1970 6,869 2 View

What are the criteria to say any system of molecules a "pre-reaction complex"

01 January 1970 8,799 3 View

How articles are selected to publish in AstroChemical Newsletter?

I want to understand the criteria about how articles are selected to publish in AstroChemical Newsletter?

01 January 1970 5,165 1 View

When dealing with open shell system like Methylene (ch2) which is the batter choice, MP2 method or a double hybrid dft functional like b2plyp?

01 January 1970 3,567 4 View

What is the correct way to form reaction complex(RC)?

I am trying to react CH2 (singlet) and CH2NH to form CH3CHNH. I form RC by placing the reactants at sum of the Vanderwall radius of the carbon atoms(1.7 angstrom for carbon) of CH2 and CH2NH as...

01 January 1970 4,309 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 is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 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