How to Install and Uninstall psi4 Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: November 07,2024

1. Install "psi4" package

Learn how to install psi4 on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
            $
        

        
            
                sudo apt update
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt install
            
                        
                psi4
            
                    
    
    Copied

2. Uninstall "psi4" package

Please follow the guidance below to uninstall psi4 on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
            $
        

        
            
                sudo apt remove
            
                        
                psi4
            
                    
    
    Copied


    
        
            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
    Copied

3. Information about the psi4 package on Ubuntu 16.04 LTS (Xenial Xerus)

Package: psi4
Priority: optional
Section: universe/science
Installed-Size: 25720
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Version: 1:0.3-5
Depends: psi4-data (= 1:0.3-5), libblas3 | libblas.so.3, libc6 (>= 2.14), libchemps2-1 (>= 1.5), libgcc1 (>= 1:3.4), libgfortran3 (>= 4.6), libgomp1 (>= 4.9), libint1, liblapack3 | liblapack.so.3, libpython2.7 (>= 2.7), libstdc++6 (>= 5.2)
Filename: pool/universe/p/psi4/psi4_0.3-5_amd64.deb
Size: 6641830
MD5sum: c46ef4de80ab5e79d9031e628cf4c667
SHA1: 9450bcbdd5898c4c5bb591bc67e9402e13223e2f
SHA256: 9eb0be6f4f71f1d22a166ca5194fe3a701ee00a4c87ed3f6044fc6239c0781a4
Description-en: Quantum Chemical Program Suite
PSI4 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques. PSI4 is the parallelized successor of PSI3 and includes
many state-of-the-art theoretical methods.
.
It can compute energies and gradients for the following methods:
* Restricted, unrestricted and general restricted open shell Hartree-Fock
(RHF/ROHF)
* Restricted, unrestricted and general restricted open shell
Densitry-Functional Theory, including density-fitting (DF-DFT)
* Density Cumulant Functional Theory (DCFT)
* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Unrestricted Moeller-Plesset perturbation theory (MP2)
* Orbital-Optimized MP2 theory (OMP2)
* Third order Moeller-Plesset perturbation theory (MP3)
* Orbital-Optimized MP3 theory (OMP3)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with perturbative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
.
Additionally, it can compute energies for the following methods:
* Closed/open shell Moeller-Plesset perturbation theory (MP2)
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Multireference configuration-interaction (MRCI)
* Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
* Closed-shell Density-fitted Coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
* Mukherjee Multireference coupled-cluster singles doubles with perturbative
triples theory (mk-MRCCSD(T))
* Second order algebraic-diagrammatic construction theory (ADC(2))
* Quadratic configuration interaction singles doubles (QCISD)
* Quadratic configuration interaction singles doubles with perturbative
triples (QCISD(T))
* Density Matrix Renormalization Group SCF (DMRG-SCF) and CI (DMRG-CI)
.
Further features include:
* Flexible, modular and customizable input format via python
* Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
mk-MRCC methods
* Utilization of molecular point-group symmetry to increase efficiency
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations (via finite differences)
* Potential surface scans
* Counterpoise correction
* One-electron properties like dipole/quadrupole moments, transition dipole
moments, natural orbitals occupations or electrostatic potential
* Composite methods like complete basis set extrapolation or G2/G3
Description-md5: a49959e7b15bcd6ec5fbbb3be57694e8
Homepage: http://www.psicode.org/
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu