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. ?
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...
06 July 2019 819 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...
03 April 2019 4,735 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...
03 April 2019 4,232 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...
03 April 2019 7,521 19 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...
02 March 2019 7,697 1 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
02 March 2019 3,508 6 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...
02 March 2019 4,188 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...
01 February 2019 4,354 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...
09 October 2018 3,420 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...
09 October 2018 2,921 0 View
I'm a graduate student who works with an anaerobe, so I often work in an anaerobic chamber. I've been working on an assay that involves the steady-state of the quinone/ quinol pool. Anoxic...
03 March 2021 2,971 1 View
Dear All, I want to quantify carbon deposition on the surface of the CuZnAl catalyst. I have tried thermogravimetric analysis, but I've got weight gain as the active Cu- get oxidised. Does anyone...
01 March 2021 1,907 3 View
I am a student of MS Environmental Engineering and started my research phase. I am working on metal removal ( chromium iii ) by using activated carbon prepared from the agricultural feedstock. So...
01 March 2021 5,475 2 View
Is DCFDA appropriate for measuring total ROS production, or can it only detect certain types of ROS? If I want to measure total ROS production, which dye should I use?
01 March 2021 9,447 3 View
I want to cool Natural Gas from 195 Kelvin to 138 Klevin in a heat exchanger by using liquid nitrogen as the coolant medium. When entering the heat exchanger, the liquid nitrogen will have a...
01 March 2021 6,450 5 View
Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...
26 February 2021 10,014 3 View
Hi all The question is related to TGA(Thermogravimetric analysis). Thermal degradation easily understood but why do samples weight decrease? altough just binding is broked, the weight of...
26 February 2021 1,100 5 View
Has anyone ever tried to deliver CO2 with a CGA 300 regulator? I know that a CGA 320 regulator is standard for CO2. The issue is that I currently do not have any free CGA 320 regulators. I also...
25 February 2021 3,292 3 View
Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?
25 February 2021 4,075 1 View
Respected Professor's i hope you are doing well and happy. i need some information about carbon Nanotubes. before blending the CNT with the matrix the CNT has been introducing in some treatments....
24 February 2021 5,383 5 View