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

Last updated: May 13,2024

1. Install "chemps2" package

Please follow the guidelines below to install chemps2 on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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                sudo apt update
            
                    
    
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                sudo apt install
            
                        
                chemps2
            
                    
    
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2. Uninstall "chemps2" package

This is a short guide on how to uninstall chemps2 on Ubuntu 16.04 LTS (Xenial Xerus):


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

Package: chemps2
Priority: optional
Section: universe/science
Installed-Size: 44
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Version: 1.6-3
Replaces: libchemps2-1 (<< 1.6-2~)
Depends: libc6 (>= 2.14), libchemps2-1 (= 1.6-3), libgcc1 (>= 1:3.0), libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Breaks: libchemps2-1 (<< 1.6-2~)
Filename: pool/universe/c/chemps2/chemps2_1.6-3_amd64.deb
Size: 13586
MD5sum: d9a50f46f30e5d7db99dffdaa7fc756e
SHA1: d438f1a74005f3bdedeca8fae58d2ce5cf833822
SHA256: a1defe636522cf127e85ae6981050ad9e0d5f48304d97064855fbbd2bb6cc935
Description-en: Executable to call libchemps2-1 from the command line
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 executable which parses Hamiltonians in
fcidump format, performs DMRG sweeps according to a user-defined
convergence scheme, and writes the 2-RDM as output.
Description-md5: f2336d61a7ae95e11cc5fee187441363
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu