How to Install and Uninstall libchemps2-dev Package on Ubuntu 20.10 (Groovy Gorilla)

Last updated: April 28,2024

1. Install "libchemps2-dev" package

Please follow the steps below to install libchemps2-dev on Ubuntu 20.10 (Groovy Gorilla)


    
        
            $
        

        
            
                sudo apt update
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt install
            
                        
                libchemps2-dev
            
                    
    
    Copied

2. Uninstall "libchemps2-dev" package

Please follow the guidance below to uninstall libchemps2-dev on Ubuntu 20.10 (Groovy Gorilla):


    
        
            $
        

        
            
                sudo apt remove
            
                        
                libchemps2-dev
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
    Copied

3. Information about the libchemps2-dev package on Ubuntu 20.10 (Groovy Gorilla)

Package: libchemps2-dev
Architecture: amd64
Version: 1.8.9-1build4
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: 497
Depends: libchemps2-3 (= 1.8.9-1build4)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/libchemps2-dev_1.8.9-1build4_amd64.deb
Size: 63004
MD5sum: 2dd7ebbac70f1c73134e362e41541347
SHA1: 7d037c10e14e670c6e301e517b2e2f91e9536db0
SHA256: 680ae8d6736e38d60b0bf2657e14d4abc03b608eeeb0d47f1e4ac45b950347b8
SHA512: abcd1514af43eea209a92a3afee4f799ba486091709ec776f969b84c5154594cf748e1afb932987b1add8a3cc492224739970c61738525e6e3fa661e9a19a46f
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