How to Install and Uninstall python3-chemps2 Package on Kali Linux

Last updated: November 26,2024

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

1. Install "python3-chemps2" package

Please follow the steps below to install python3-chemps2 on Kali Linux


    
        
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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

Please follow the step by step instructions below to uninstall python3-chemps2 on Kali Linux:


    
        
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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 Kali Linux

Package: python3-chemps2
Source: chemps2
Version: 1.8.12-1
Installed-Size: 275
Maintainer: Debichem Team
Architecture: amd64
Depends: python3-numpy (>= 1:1.20.0), python3-numpy-abi9, python3 (<< 3.11), python3 (>= 3.10~), libc6 (>= 2.14), libchemps2-3 (= 1.8.12-1), libgcc-s1 (>= 3.0), libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Size: 76688
SHA256: 0647cfd143593fbf861ed9721649057a7ce4fa6ef82fbdc82ccf5539e7da2bfb
SHA1: c833d28fd6b6b748228019223a41c3c7f234c794
MD5sum: ba25c4773387b2d5ff7b412303e703d6
Description: 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
Multi-Arch: same
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Section: python
Priority: optional
Filename: pool/main/c/chemps2/python3-chemps2_1.8.12-1_amd64.deb