How to Install and Uninstall aces3 Package on Ubuntu 21.04 (Hirsute Hippo)

Last updated: April 25,2024

1. Install "aces3" package

This is a short guide on how to install aces3 on Ubuntu 21.04 (Hirsute Hippo)


    
        
            $
        

        
            
                sudo apt update
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt install
            
                        
                aces3
            
                    
    
    Copied

2. Uninstall "aces3" package

Please follow the instructions below to uninstall aces3 on Ubuntu 21.04 (Hirsute Hippo):


    
        
            $
        

        
            
                sudo apt remove
            
                        
                aces3
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
    Copied

3. Information about the aces3 package on Ubuntu 21.04 (Hirsute Hippo)

Package: aces3
Architecture: amd64
Version: 3.0.8-7
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 125158
Depends: libblas3 | libblas.so.3, libc6 (>= 2.29), libgcc-s1 (>= 4.0), libgfortran5 (>= 8), liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.0.3), libstdc++6 (>= 5.2), aces3-data (>= 3.0.8)
Filename: pool/universe/a/aces3/aces3_3.0.8-7_amd64.deb
Size: 40228560
MD5sum: 5c4390e8c749f4cf3b679de534f73191
SHA1: 87175329575e2332a325069d76b609657e01bec1
SHA256: 33225a55a17f1f725d4b19506dd3fd4f83b6f53e6349b5e97afd60cbcf0e68cd
SHA512: 37013191de4740323bdd1ccddeb7d49091ea6d97d34ec88cda06337f548aaa4d8cc5c8ed53c19e8ded6c290f99379366a3851f613dba1d15effc1257aa81201d
Homepage: https://www.qtp.ufl.edu/ACES
Description-en: Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
.
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
.
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.
Description-md5: 72e50bf3784ea75f68ec4b2159518043