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

Last updated: May 10,2024

1. Install "mpqc" package

Please follow the guidance below to install mpqc on Ubuntu 21.10 (Impish Indri)


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

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


    
        
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                sudo apt remove
            
                        
                mpqc
            
                    
    
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                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the mpqc package on Ubuntu 21.10 (Impish Indri)

Package: mpqc
Architecture: amd64
Version: 2.3.1-21
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 335
Depends: libsc-data (= 2.3.1-21), mpi-default-bin, libc6 (>= 2.14), libgcc-s1 (>= 3.0), libopenmpi3 (>= 4.0.3), libsc7v5 (>= 2.3.1), libstdc++6 (>= 5.2)
Suggests: mpqc-support
Filename: pool/universe/m/mpqc/mpqc_2.3.1-21_amd64.deb
Size: 78788
MD5sum: bd6f4837d52948ce0072bc35fd9ac2ee
SHA1: f48824c0a50ca3ff1086146fbc0e3b66b70949af
SHA256: 348637cf57fd87d6be2473274432e6354878642c643f999b4f906551d6382fb2
SHA512: 92bcfa3a989ce742a58c458762e08556117eb1d165473e50d0471fb3f663af28fb83dbb761affa09715a293471d6f1418830add5097f253cab6744ca267f5a6e
Homepage: http://www.mpqc.org
Description-en: Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
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It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell second-order Moeller-Plesset perturbation theory (MP2)
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Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
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It also includes an internal coordinate geometry optimizer.
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MPQC is built upon the Scientific Computing Toolkit (SC).
Description-md5: 1b02df0fec3f0e8129f187afa64c19da