How to Install and Uninstall bagel Package on Ubuntu 20.10 (Groovy Gorilla)

Last updated: November 26,2024

1. Install "bagel" package

Learn how to install bagel on Ubuntu 20.10 (Groovy Gorilla)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                bagel
            
                    
    
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2. Uninstall "bagel" package

This guide let you learn how to uninstall bagel on Ubuntu 20.10 (Groovy Gorilla):


    
        
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                sudo apt remove
            
                        
                bagel
            
                    
    
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                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the bagel package on Ubuntu 20.10 (Groovy Gorilla)

Package: bagel
Architecture: amd64
Version: 1.2.2-1ubuntu1
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 117205
Depends: libblas3 | libblas.so.3, libboost-serialization1.71.0, libc6 (>= 2.29), libgcc-s1 (>= 4.0), liblapack3 | liblapack.so.3, libmpich12 (>= 3.3.2), libstdc++6 (>= 9), libxc5 (>= 3.0.0)
Breaks: bagel-data
Replaces: bagel-data
Filename: pool/universe/b/bagel/bagel_1.2.2-1ubuntu1_amd64.deb
Size: 35010324
MD5sum: e26c3b46c954e0b1d3e2154ecaf16f6b
SHA1: 0183960ccd9bac102f7c3c0af50db8c5e30828bc
SHA256: db88e7313ffeb68ca7303dfe5b35c26bc26a237d3e87bcda12ebac30e86e7c78
SHA512: f2c8b50ce84c110842cf381a3e9b99a8ca7424f3c061d1f7c4ee4f11f2af74f878b6aa3766c61aced2c54ed48c4f3c200ab563a99d83c01f5d0cf74d6e9235c8
Homepage: http://www.nubakery.org/
Description-en: Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
computational chemistry package aimed at large-scale parallel
computations. It specializes on highgly accurate methods and includes
density-fitting and relativistic effects for most of the methods it
implements.
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It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density-Functional Theory (DFT)
* Second-order Moeller-Plesset perturbation theory (MP2)
* Complete active space SCF (CASSCF)
* Complete active space second order perturbation theory (CASPT2)
* Extended multistate CASPT2 (XMS-CASPT2)
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Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS)
* Full configuration-interaction (FCI)
* Multi-state internally contracted multireference configuration-interaction
(ic-MRCI)
* N-electron valence-state second order perturbation theory (NEVPT2)
* Active-space decomposition (ASD) for dimers and for multiple sites via
density matrix renormalization group (ASD-DMRG)
.
BAGEL is able to optimize stationary geometries and conical intersections and
to compute vibrational frequencies.
.
BAGEL does not include a disk interface, so computations need to fit in
memory.
Description-md5: 0fbd02ec85f9028f689d08ec8b757ea1