How to Install and Uninstall libchemps2-3 Package on Ubuntu 21.04 (Hirsute Hippo)

Last updated: December 27,2024

1. Install "libchemps2-3" package

In this section, we are going to explain the necessary steps to install libchemps2-3 on Ubuntu 21.04 (Hirsute Hippo)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                libchemps2-3
            
                    
    
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2. Uninstall "libchemps2-3" package

Please follow the steps below to uninstall libchemps2-3 on Ubuntu 21.04 (Hirsute Hippo):


    
        
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                sudo apt remove
            
                        
                libchemps2-3
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the libchemps2-3 package on Ubuntu 21.04 (Hirsute Hippo)

Package: libchemps2-3
Architecture: amd64
Version: 1.8.10-2
Multi-Arch: same
Priority: optional
Section: universe/libs
Source: chemps2
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 1490
Depends: libblas3 | libblas.so.3, libc6 (>= 2.33), libgcc-s1 (>= 3.3.1), libgomp1 (>= 6), libhdf5-103-1, liblapack3 | liblapack.so.3, libstdc++6 (>= 5.2)
Suggests: chemps2-doc
Filename: pool/universe/c/chemps2/libchemps2-3_1.8.10-2_amd64.deb
Size: 496576
MD5sum: 18c28121984edbfd4cac1242b801ead4
SHA1: e086fb5f8807a93f6d2bef5e09967f204f7091f8
SHA256: 8599f6e9461537a67cfce037cb7786380d811c6dda4bec60870744a71c932fdb
SHA512: 1234b8d0c42d34ec73344a1844701d3d1094e9d8de680882bba1e3dc9f372523bc6254e04c5bcecb807869fc63aa5ee31f2c5be34e92e8b8ed4e01bf72b99983
Homepage: http://sebwouters.github.io/CheMPS2/index.html
Description-en: Spin-adapted DMRG for ab initio quantum chemistry
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.
Description-md5: babf9de114b24a596b7c1f41ea1deb23