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 windows ?
You'll need to install Ubuntu Linux Shell on Windows.
See here http://forum.psicode.org/t/psi4-for-windows-testing/294
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 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 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...
09 October 2018 980 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...
02 March 2021 4,569 4 View
I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...
02 March 2021 8,437 2 View