How to Install and Uninstall libchemps2-dev Package on Ubuntu 21.10 (Impish Indri)

Last updated: April 27,2024

1. Install "libchemps2-dev" package

This guide covers the steps necessary to install libchemps2-dev on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

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

This is a short guide on how to uninstall libchemps2-dev on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                libchemps2-dev
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the libchemps2-dev package on Ubuntu 21.10 (Impish Indri)

Package: libchemps2-dev
Architecture: amd64
Version: 1.8.10-2
Priority: optional
Section: universe/libdevel
Source: chemps2
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 495
Depends: libchemps2-3 (= 1.8.10-2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/libchemps2-dev_1.8.10-2_amd64.deb
Size: 62824
MD5sum: 4b690a68b9824f2614bfed4b8a8c8ec2
SHA1: 9a053b498d6c5a9fe56fe8999e04d0618fac14ae
SHA256: f2c5b77d39e65b420ba0086378634720070a16ef8a1c8e0afc80c006cbe6a030
SHA512: 748aadfde82a347ef8b179523f2440022f4ba11070b66ef1d3d5859fe80c59094474e609881754a1655ef764eb30ee66891b7cc0b6f065f42529171b4a8c8a4b
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Description-en: C++ headers, static library, and symlink for libchemps2-3
chemps2 is a scientific library which contains a spin-adapted
implementation of the density matrix renormalization group (DMRG)
for ab initio quantum chemistry. This wavefunction method allows one
to obtain numerical accuracy in active spaces beyond the capabilities
of full configuration interaction (FCI), and allows one to extract
the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for one-dimensional active spaces up to 100
electrons in 100 orbitals. The 2-RDM of these active spaces can
also be easily extracted, while the 3- and 4-RDM are limited to
about 28 orbitals.
.
When the active space size becomes prohibitively expensive for FCI,
DMRG can be used to replace the FCI solver in the complete active
space self consistent field (CASSCF) method and the corresponding
complete active space second order perturbation theory (CASPT2).
The corresponding methods are called DMRG-SCF and DMRG-CASPT2,
respectively. For DMRG-SCF the active space 2-RDM is required, and
for DMRG-CASPT2 the active space 4-RDM.
.
This package installs the C++ headers, static library, and symlink
for libchemps2.
Description-md5: 06372b7130b99a8212112dae1d27c8ae