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Questions related from Koushik Mondal
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 8,604 0 View
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 3,827 3 View
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 9,993 3 View
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 8,073 10 View
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 2,696 0 View
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 5,927 3 View
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 9,766 2 View
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 5,879 0 View
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 1,242 0 View
