How to calculate adsorption energy?

Hi there, How to calculate adsorption energy for computational catalytic study if the bare catalyst, complex, and reactant are stable in different spin multiplicities? e.g., bare catalyst slab's...

02 March 2017 6,673 9 View

Should ZPVE also be added in the result of SPE?

Dear all, I got confused. I have optimized the geometry and calculated the SPE also on the optimized geometry. I think it's right (correct me if I'm wrong. I'm beginner). I saw one paper in...

31 December 2015 7,487 7 View

Phase Calculation in Gaussian 09?

I am beginner in Gaussian 09. Can it be possible to calculate the liquid phase calculation in Gaussian 09 instead of gas phase(as it uses to be default in G09)? Let's say I have any liquid and...

04 May 2015 7,741 1 View

Why am I getting only 1 transition state despite the fact that I'm incorporating QST2 in Gaussian 09?

whenever I have incorporated the QST2 or QST3 I got only one TS but I should have gotten 2-3 TSs in Gaussian 09. And how can I be assure that my result is in good agreement? I've seen that force...

03 April 2015 4,102 6 View

Can someone tell me how to incorporate the catalytic reactions in Gaussian 09?

If we want any catalyst surface in the reaction so how to make that in G 09?

03 April 2015 3,533 3 View

Is there any software which can help to find the reaction mechanism?

I use Gaussian 09 but I need to know about the other softwares too.

02 March 2015 7,499 6 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 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

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