How to Install and Uninstall python-chemps2 Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: September 20,2024

1. Install "python-chemps2" package

Learn how to install python-chemps2 on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                python-chemps2
            
                    
    
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2. Uninstall "python-chemps2" package

Please follow the steps below to uninstall python-chemps2 on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
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                sudo apt remove
            
                        
                python-chemps2
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the python-chemps2 package on Ubuntu 16.04 LTS (Xenial Xerus)

Package: python-chemps2
Priority: optional
Section: universe/python
Installed-Size: 260
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Source: chemps2
Version: 1.6-3
Depends: python-numpy (>= 1:1.8.0), python-numpy-abi9, python (<< 2.8), python (>= 2.7~), python:any (>= 2.7.5-5~), libc6 (>= 2.14), libchemps2-1 (= 1.6-3), libgcc1 (>= 1:3.0), libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/python-chemps2_1.6-3_amd64.deb
Size: 69430
MD5sum: 2ecd48ec7a61af15f11ee03d9e155023
SHA1: a796334e23d09f07522d08e562c0d82a7f69aaed
SHA256: 892786a39fe866f9fc18cc9b4ef510d5dbea56996ec66ceb5ddde441cef0b7fe
Description-en: Python 2 interface for libchemps2-1
chemps2 is a scientific library which contains a spin-adapted
implementation of the density matrix renormalization group (DMRG)
for ab initio quantum chemistry. This method allows one to obtain
numerical accuracy in active spaces beyond the capabilities of
full configuration interaction (FCI).
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For an input Hamiltonian and targeted symmetry sector, the library
performs successive DMRG sweeps according to a user-defined
convergence scheme. As output, the library returns the minimal
encountered energy as well as the second order reduced density
matrix (2-RDM) of the active space. With the latter, various
molecular properties can be calculated, as well as the gradient and
Hessian for orbital rotations or nuclear displacements. In addition,
several correlation functions can be obtained to investigate the
electronic structure in the active space.
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This package installs the library for Python 2.
Description-md5: 5eac6b54ffd744e5213217a2fff08659
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu