Haamid Rasool Bhat

9 Questions 9 Answers 0 Followers

Questions related from Haamid Rasool Bhat

How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

12 December 2018 5,682 2 View

Why is excited state geometry optimization taking longer time than expected?

I am trying to optimize an excited state of a molecule as i have to calculate the emission energy ........ The job is running from last six days. My running output is as: Entering Gaussian...

01 January 2016 4,593 6 View

How to fix the error "Error Termination via Link1e in /opt/g09/l101.exe'' while locating a TS in QST2 method?

I am getting the above mentioned error while using QST2 method with some lines in output files as ''old curvilinear step not converged using linear step RedCar/ORedCr failed for GTrans.''

11 November 2015 500 2 View

How can I fix the error "Error in internal coordinate system'' while opt=qst2 calculation for locating a transition state?

I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.'' The last few lines of the output file are...

11 November 2015 9,235 3 View

Which parameter is worth to explain the stability of a molecule in NBO analysis?

IN NBO analysis is the stabilization energy E(2) enough to explain the stability of a molecule. Is there any other parameter to explain the stability. We get a maximum E(2) in some cases which...

10 October 2015 8,194 0 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

I want to model a reaction which involves a binary solvent mixture, acetonitrile/Water. To locate its transition state(s) what is the way of putting the solvent mixture to see the solvent effect.

09 September 2015 1,991 1 View

Is pentavelency of carbon possible in case of intermediates found in IRC calculations?

I have a reaction in which an intermediate is having a negative charge on oxygen. when i located the TS and i did IRC i got an intermediate in which the oxygen which should have negative charge...

09 September 2015 8,451 1 View

Can anyone suggest me proper method to locate a transition state of a reaction?

I am giving a guess TS for a molecule and optimizing it by modredundant constraint but it does not get converged. I tried QST2 method but the obtained TS is not good,,i mean more than one...

07 July 2015 7,566 4 View

How can we restrict symmetry or point group in Gaussian?

I have a porphyrin system having D2h point group. How can i restrict its Symmetry in Gaussian

05 May 2015 7,545 1 View