BASIS SET
gen ECP
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
08 September 2019 4,731 3 View
Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...
05 June 2019 8,487 5 View
What are the books/papers to learn about quantum confinement in 1D, 2D and 0D nanostructures? What are books/papers to know more about nanoelectronic devices?
31 December 2018 1,370 8 View
How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?
11 December 2018 6,127 7 View
How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?
10 November 2018 671 4 View
How to view the conformation change in protein after 50 ns MD simulations?
01 February 2018 9,363 3 View
In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?
10 November 2017 4,793 1 View
We have multidisciplinary Journal in the college (St. Joseph's Journal of Humanities and science). We publish Research articles in all the disciplines. Till now we have published 8 issues as four...
09 October 2017 3,274 5 View
Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?
09 October 2017 2,225 4 View
I do MD simulations in SGE cluster using gromacs 5.0.2 version. After exporting the path and libraries correctly, I gave the following commands gmx grompp -f mdp/eql2.mdp -o eql2 -pp eql2 -po...
08 September 2017 9,335 3 View
Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...
01 March 2021 6,187 2 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
17 February 2021 9,082 3 View
Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...
15 February 2021 8,264 3 View
Support vector machine
09 February 2021 6,405 3 View
DFT - gaussviev - gaussian09W - HOMO - LUMO
08 February 2021 6,012 5 View
I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...
05 February 2021 9,707 4 View
Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...
05 February 2021 8,721 3 View
I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...
30 January 2021 7,932 1 View
In epidemiology, earthquakes, tokamak disruptions etc., there is possibility of approximations with the sequence of Gaussians and with the appropriate risks ( see my papers in Journal of Fusion...
26 January 2021 5,411 5 View
