How to Install and Uninstall chemps2 Package on Ubuntu 20.10 (Groovy Gorilla)

Last updated: December 23,2024

1. Install "chemps2" package

Please follow the step by step instructions below to install chemps2 on Ubuntu 20.10 (Groovy Gorilla)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                chemps2
            
                    
    
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2. Uninstall "chemps2" package

Please follow the guidelines below to uninstall chemps2 on Ubuntu 20.10 (Groovy Gorilla):


    
        
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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 20.10 (Groovy Gorilla)

Package: chemps2
Architecture: amd64
Version: 1.8.9-1build4
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 87
Depends: libc6 (>= 2.14), libchemps2-3 (= 1.8.9-1build4), libgcc-s1 (>= 3.3.1), libstdc++6 (>= 9)
Suggests: chemps2-doc
Breaks: libchemps2-1 (<< 1.7-1~)
Replaces: libchemps2-1 (<< 1.7-1~)
Filename: pool/universe/c/chemps2/chemps2_1.8.9-1build4_amd64.deb
Size: 25132
MD5sum: 542250275451558a2e2367cf215d839f
SHA1: 915b616f75d53466f3254c0294f168ff95782903
SHA256: e856104deeb5d9a0f500ccd75f21bf32173a7452379711218340d38aabd6c76d
SHA512: c751bf8c7d71b3d25c167c219502d0a7281d6d67eca0f02ebfcfd50d695cdfc462009cdd1bc7dfa08f42070d3fa848ce8992840780f7caa6c077477c04e980d2
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Description-en: Executable to call libchemps2-3 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 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.
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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 executable which parses Hamiltonians in
fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as
specified by the user.
Description-md5: d6f0f6452f15513ebee6432ebcb64aea