How to Install and Uninstall chemps2 Package on Ubuntu 21.10 (Impish Indri)

Last updated: November 26,2024

1. Install "chemps2" package

This guide let you learn how to install chemps2 on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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                sudo apt install
            
                        
                chemps2
            
                    
    
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2. Uninstall "chemps2" package

This tutorial shows how to uninstall chemps2 on Ubuntu 21.10 (Impish Indri):


    
        
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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 21.10 (Impish Indri)

Package: chemps2
Architecture: amd64
Version: 1.8.10-2
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 91
Depends: libc6 (>= 2.33), libchemps2-3 (= 1.8.10-2), 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_1.8.10-2_amd64.deb
Size: 25952
MD5sum: 65bb2ad2a3c541b056b74eae345f0eab
SHA1: 84012525feda0e78ef897a7ca02ec2feedbf6d31
SHA256: 04da6d586b2bce237dd863ac5d5fb037847c47fb87f20333d782074f400e6f3e
SHA512: 6cf911017b7d60fa0fa93626e328699790564fb9beb6b9f157d2796dbc87ec8ea6e019c67f7ab19a175f15c4f83a394be0a2c102dcf17bfa40ebea8c94f35ba0
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