How to Install and Uninstall bagel Package on Ubuntu 21.10 (Impish Indri)

Last updated: November 22,2024

1. Install "bagel" package

Here is a brief guide to show you how to install bagel on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                bagel
            
                    
    
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2. Uninstall "bagel" package

Please follow the steps below to uninstall bagel on Ubuntu 21.10 (Impish Indri):


    
        
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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 21.10 (Impish Indri)

Package: bagel
Architecture: amd64
Version: 1.2.2-2
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 116249
Depends: libblas3 | libblas.so.3, libboost-serialization1.74.0 (>= 1.74.0), libc6 (>= 2.29), libgcc-s1 (>= 4.0), liblapack3 | liblapack.so.3, libmpich12 (>= 3.4.1-4), libstdc++6 (>= 9), libxc5 (>= 3.0.0)
Breaks: bagel-data
Replaces: bagel-data
Filename: pool/universe/b/bagel/bagel_1.2.2-2_amd64.deb
Size: 35222500
MD5sum: 15993eb81b096187df3b63c3786e2f5b
SHA1: 47bdf643f28eef589d582a6731f6775979e0b538
SHA256: 466951bf103fd8dbef460af40b3c09536105ca3fce0fb6fba7161fbd19d1e49f
SHA512: d80c91d2e5aa3245d480db91bbdd5638e8a62f200c097c16bf93eb9a1e64fa85960f943aa90cf0c5f8c39536be027e438c87c2aeb1bf9ca2e2633c75bcba59a3
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.
.
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)
.
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