How to Install and Uninstall python3-chemps2 Package on Ubuntu 21.10 (Impish Indri)

Last updated: January 11,2025

1. Install "python3-chemps2" package

Please follow the steps below to install python3-chemps2 on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                python3-chemps2
            
                    
    
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2. Uninstall "python3-chemps2" package

Learn how to uninstall python3-chemps2 on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                python3-chemps2
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the python3-chemps2 package on Ubuntu 21.10 (Impish Indri)

Package: python3-chemps2
Architecture: amd64
Version: 1.8.10-2
Multi-Arch: same
Priority: optional
Section: universe/python
Source: chemps2
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 279
Depends: python3-numpy (>= 1:1.16.0~rc1), python3-numpy-abi9, python3 (<< 3.10), python3 (>= 3.9~), libc6 (>= 2.14), libchemps2-3 (= 1.8.10-2), libgcc-s1 (>= 3.0), libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/python3-chemps2_1.8.10-2_amd64.deb
Size: 73928
MD5sum: f9fba44f17a50ba202b7097701b99172
SHA1: d4531c67136ecc3ed0d42cc27e242bf53daa9f25
SHA256: b539ae32b6a4f965bf7a1b7c72aac13c282bda386406d92895ee922c6511217b
SHA512: 6d2af59b6a21e76d3318cf4945eaff80eedfc0e68567bf8a70841afa5d29a988c43de5d8bb12fe59bd9a288eeea27e9f8d10c2f481fe86c985dd2dd4a293fc93
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Description-en: Python 3 interface 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 library for Python 3.
Description-md5: 941d657ad9cdecd7ce31610b23c5fa55