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

Last updated: May 20,2024

1. Install "chemps2-doc" package

In this section, we are going to explain the necessary steps to install chemps2-doc on Ubuntu 20.10 (Groovy Gorilla)


    
        
            $
        

        
            
                sudo apt update
            
                    
    
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            $
        

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

Please follow the steps below to uninstall chemps2-doc on Ubuntu 20.10 (Groovy Gorilla):


    
        
            $
        

        
            
                sudo apt remove
            
                        
                chemps2-doc
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the chemps2-doc package on Ubuntu 20.10 (Groovy Gorilla)

Package: chemps2-doc
Architecture: all
Version: 1.8.9-1build4
Multi-Arch: foreign
Priority: optional
Section: universe/doc
Source: chemps2
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 978
Filename: pool/universe/c/chemps2/chemps2-doc_1.8.9-1build4_all.deb
Size: 502960
MD5sum: f8e466e987ffa08d3dce7bcfcbab5dd2
SHA1: e6ac0f2af31b5a9576499e1b10fd54fe258cbf91
SHA256: f7fe9411eaa38ac178c8902073e1fbb8a7c15a72e42816e8dc1a48a22d24135f
SHA512: aba5f1df4e1b3e0f1f3a36508f6b95bcc38c6edfd189114eea421e69dc4cf2340de488099743f0afc4c687e19c929b2cebdcef470c07a975a0ed23c6409341f2
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Description-en: Documentation of the libchemps2-3 package
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 is the common documentation package.
Description-md5: 5cdf20d2d8a1dd9c0307f9479bfb8665