Koushik Mondal

10 Questions 12 Answers 0 Followers

Questions related from Koushik Mondal

How to draw a scaled potential energy surface?

How to draw a scaled potential energy surface? Powerpoint does not give a proper one. I know about 2 programmes which can do that - (i) PES Viewer and (ii) Mecha SVG. Does anyone know any better...

31 August 2022 8,658 0 View

Is there any exact solution for "failed to open exec file" error in Gaussian optimisation?

I was trying to optimize a hydrocarbon (ester) with 10 atoms at MP2/6-311++G(d,p) and every time I am getting this error with Gau-*.rwf files getting populated. Does anybody know an exact...

12 October 2021 3,874 3 View

Is there any database available to obtain the data of global emissions of the volatile organic compounds?

I am looking for data of recent global emissions of important volatile organic compounds in to the atmosphere both from natural and anthropogenic sources. Is there any database available?

04 October 2021 10,050 3 View

How to set a particular point group symmetry in a gaussian optimisation?

I am trying to optimise anthracene in D2h point group, but every time after the optimisation is complete it shows as a C1 point group. How to fix that? I want the molecule to be optimised at D2h...

04 October 2021 8,133 10 View

What is the fundamental differences between Wigner, Eckart and Small Curvature Tunneling (SCT)?

I understand that Wigner and Eckart are one-dimensional tunnelings whereas SCT is multidimensional tunneling. Can anybody explain the fundamental and conceptual differences between them?

07 June 2021 2,748 0 View

What should be the optimum number of maxcycles for a transition state optimisation in Gaussian?

What should be the optimum number of maxcycles for a transition state optimization in Gaussian? I know the default is 20. If we can't get proper convergence or a stationary point, should we...

10 April 2021 1,252 4 View

Which GC column to use to detect Nitrogen?

I want to use TCD detector in a GC-MS with He as a carrier gas to detect nitrogen. Can anybody guide me, which column I should use? Whether capillary columns like HP-5, PLOT-Q will work or not?

12 March 2021 5,975 3 View

How to perform Gaussian optimization for a polymeric structure?

I am trying to perform Gaussian optimization of a polymeric structure with 250 atoms. It is made up of only C and H atoms with several aromatic phenyl ring interlinked by C=C. Every time I am...

05 January 2021 9,864 2 View

How to use DEF2TZVPPD in Gaussian 16?

What keywords should I use for interpolated single point energy calculations at CC level of theory in Gaussian 16 using DEF2TZVPPD basis set?

01 June 2020 5,926 0 View

Which column would be suitable for Bromine gas detection via GC-MS?

I want to detect bromine (Br2) gas using Gas Chromatography coupled with Mass Spectrometry (GC-MS). Which GC column should I use for this purpose?

15 May 2020 1,288 0 View