How to Install and Uninstall libchemps2-1 Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: December 25,2024

1. Install "libchemps2-1" package

This guide let you learn how to install libchemps2-1 on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                libchemps2-1
            
                    
    
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2. Uninstall "libchemps2-1" package

Please follow the guidance below to uninstall libchemps2-1 on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
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                sudo apt remove
            
                        
                libchemps2-1
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the libchemps2-1 package on Ubuntu 16.04 LTS (Xenial Xerus)

Package: libchemps2-1
Priority: optional
Section: universe/libs
Installed-Size: 1004
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Source: chemps2
Version: 1.6-3
Depends: libatlas3-base, libc6 (>= 2.14), libgcc1 (>= 1:3.3.1), libgomp1 (>= 4.9), libgsl2, libhdf5-10, liblapack3 | liblapack.so.3, libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/libchemps2-1_1.6-3_amd64.deb
Size: 319262
MD5sum: ab7bedc6b56847fdbf22e438f74a6acb
SHA1: 97faeedb70e80bae13c78435a5bf315778a8b402
SHA256: eb22db17062689762106e7b05863c06aba2a276564f49f203981169e7fad2fbf
Description-en: Spin-adapted DMRG for ab initio quantum chemistry
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): up to 40 electrons in 40
orbitals for general active spaces; and up to 100 electrons in
100 orbitals for one-dimensional active spaces, such as the
pi-system of all-trans polyenes.
.
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.
.
This version of chemps2 is parallelized for shared memory
architectures with OpenMP.
Description-md5: 79f5e99e45e622fa846b1c66d0b3e87b
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu