How to Install and Uninstall libchemps2-3 Package on Ubuntu 20.10 (Groovy Gorilla)

Last updated: May 20,2024

1. Install "libchemps2-3" package

This guide let you learn how to install libchemps2-3 on Ubuntu 20.10 (Groovy Gorilla)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                libchemps2-3
            
                    
    
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2. Uninstall "libchemps2-3" package

This is a short guide on how to uninstall libchemps2-3 on Ubuntu 20.10 (Groovy Gorilla):


    
        
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                sudo apt remove
            
                        
                libchemps2-3
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the libchemps2-3 package on Ubuntu 20.10 (Groovy Gorilla)

Package: libchemps2-3
Architecture: amd64
Version: 1.8.9-1build4
Multi-Arch: same
Priority: optional
Section: universe/libs
Source: chemps2
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 1478
Depends: libblas3 | libblas.so.3, libc6 (>= 2.29), libgcc-s1 (>= 3.3.1), libgomp1 (>= 6), libhdf5-103-1, liblapack3 | liblapack.so.3, libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/libchemps2-3_1.8.9-1build4_amd64.deb
Size: 496260
MD5sum: 138c37c9246c10295bb651e812a58e4b
SHA1: 356d9ce6f10b165e3399d5caf1f28d3218ae0615
SHA256: 3c3f32da94d3ce4c8d1a273f87556c7d803e6f52411d440879cd7b895e584006
SHA512: 2d9439ec7d39b3c32b1ec9daf2041e5b084eece6f49f5edcd9b3fcd48947bbe133ddb92865397628559b9f62312a1bbee0f5c4900c81a426bdfde962029332c0
Homepage: http://sebwouters.github.io/CheMPS2/index.html
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 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.
Description-md5: babf9de114b24a596b7c1f41ea1deb23