How to Install and Uninstall chemps2 Package on Kali Linux

Last updated: May 13,2024

Deprecated! Installation of this package may no longer be supported.

1. Install "chemps2" package

Please follow the guidelines below to install chemps2 on Kali Linux


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

In this section, we are going to explain the necessary steps to uninstall chemps2 on Kali Linux:


    
        
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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 Kali Linux

Package: chemps2
Version: 1.8.12-1
Installed-Size: 87
Maintainer: Debichem Team
Architecture: amd64
Replaces: libchemps2-1 (<< 1.7-1~)
Depends: libc6 (>= 2.33), libchemps2-3 (= 1.8.12-1), libgcc-s1 (>= 3.3.1), libstdc++6 (>= 9)
Suggests: chemps2-doc
Breaks: libchemps2-1 (<< 1.7-1~)
Size: 29856
SHA256: 0e8704fc012f8ad8538f875ef61ffdea5cc5e9b02d48685eb2ad31c7ec7f4a10
SHA1: b7b46c95a4b74cc97080a96a0ebd4d04a7970457
MD5sum: bb9628fff946f345d9f4f78609d011ee
Description: 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.
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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
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Section: science
Priority: optional
Filename: pool/main/c/chemps2/chemps2_1.8.12-1_amd64.deb