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Questions related from Vigneshwaran Kannan
I am trying to write down the slater determinant for 10 electron filling from 1s up , 1s down, 2s up, 2s down, 2px up, 2px down, 2py up,2py down, 2pz up, 2pz down, There are totally 10 single...
07 July 2019 912 1 View
I am reading the book on MONTE CARLO METHODS IN AB INITIO QUANTUM CHEMISTRY by Hammond and Lester. (Chapter 5-Variational Trial Functions, Section 5.3-Hartree Fock and Beyond, Sub-Section 5.3.3...
04 April 2019 4,826 3 View
How to get large number of energy levels for H2 molecule without electron electron repulsion in ORCA software. I used 6-31G and got only four energy levels. Can we get arbitrary number of energy...
04 April 2019 4,424 2 View
I have N lattice points which are arranged linearly and equally spaced. I want to make connections(say with some wire or thread) with each lattice site with another. The first one has N-1...
04 April 2019 7,612 19 View
Is it really possible to give multiple input blocks in a single file ? Can ORCA recognize it as separate input and run them separately and produce the output for multiple inputs
03 March 2019 3,782 6 View
I have large number of input files to run in orca software. I have named the files as follows, orcafile0, orcafile1,...and so on upto 512 files. How do I write a batch program to run all the files...
03 March 2019 7,830 1 View
What is the best Gaussian basis set which (almost ) exactly fits well with slater type orbitals. I want to know at least for hydrogen molecule. I mean , I want to represent 1s,2s and all the 2p...
03 March 2019 4,296 1 View
I wanted to install PSi4 a quantum chemistry software package in windows 8. However, the Psi4 website says about Linux and Mac but not about windows. Is it really possible to install Psi4 in...
02 February 2019 4,450 1 View
I am trying to solve two electron integrals and one electron integrals numerically, using python. How far pyquante is useful to solve these integrals numerically and how to install it and can...
10 October 2018 3,524 1 View
I am trying to solve numerically Helium atom problem (spectrum of two electrons with interaction with nucleus and electronic repulsion).. I have excluded the kinetic term of nucleus and put the...
10 October 2018 3,016 0 View
I was trying to construct matrix elements for helium atom to get the electronic energy spectrum. I used 1s, 2s, and the three 2p orbitals to construct the two body basis. I treated the electron...
10 October 2018 1,082 0 View
I am trying to understand the problem of multicentre nuclear attractions of many electrons. Ignoring the electron and electron repulsion with static nucleus (treating nucleus as classical...
08 August 2018 6,088 0 View
Can some explain and suggest some reference wherein I could find and understand for given protein with ramachandran angels how to determine the coordinates of varioius atoms and its coordinates. ?
06 June 2018 7,172 0 View
Is it possible to calculate and analytically solve 3dimensional polymer chain , modeled as elastic beads and springs, with harmonic interaction with the nearest neighbor ? Kindly suggest some...
05 May 2018 2,927 3 View
If one tries to solve pairwise harmonically interacting N particles (i.e) every particle interacting with every other particle via harmonic oscillator potential. For the one dimensional case one...
05 May 2018 880 0 View
Can someone suggest a good reference to solve the schrodinger equation for a particle in a attractive central potential V(r)=-1/r^2 ? What is the physical significance of this potential compared...
11 November 2017 1,893 4 View
I am currently trying to solve the path integral of fermion field on a two-dimensional square lattice. The Hamiltonian is given by tijai*aj with i and j summed over. Here "a" are creation and...
02 February 2017 6,164 2 View
In condensed matter field theory, why do we use coherent states ? Why cant we do the quantization without general state (non - coherent) ? Please suggest some materials to read in this regard
01 January 2017 3,960 3 View
