How to Install and Uninstall psi4 Package on Ubuntu 21.10 (Impish Indri)

Last updated: November 07,2024

1. Install "psi4" package

This is a short guide on how to install psi4 on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                psi4
            
                    
    
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2. Uninstall "psi4" package

Please follow the step by step instructions below to uninstall psi4 on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                psi4
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the psi4 package on Ubuntu 21.10 (Impish Indri)

Package: psi4
Architecture: amd64
Version: 1:1.3.2+dfsg-2
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 24929
Depends: psi4-data (= 1:1.3.2+dfsg-2), libblas3 | libblas.so.3, libc6 (>= 2.33), libchemps2-3 (>= 1.8.7), libgcc-s1 (>= 3.0), libgg2 (>= 2.0.7), libgomp1 (>= 6), libint1, liblapack3 | liblapack.so.3, libstdc++6 (>= 9), libxc5 (>= 3.0.0), python3:any, python3-deepdiff, python3-numpy, python3-networkx, python3-pybind11, python3-qcelemental
Filename: pool/universe/p/psi4/psi4_1.3.2+dfsg-2_amd64.deb
Size: 6444144
MD5sum: d746a660680c256fe1960446b2300bf8
SHA1: 3592604507110c04062b5415331d1cb0a8e5513e
SHA256: b309cab3ed8217d99e17c99635f160970c5260ef6f32e565beb77421a2005368
SHA512: 5a804d587ac836d5d44f9c41e313028c47395565daf2bc6240d3f2090d652b8a948cbb50cd84e0c2644022c8a202d63690bd2875056f9b2856a8bea679b585bb
Homepage: http://www.psicode.org/
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, gradients and hessians for the following methods:
* Restricted Hartree-Fock (RHF)
.
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)
* Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Density-fitted Orbital-Optimized MP2 theory (DF-OMP2)
* (Orbital-Optimized) MP3 theory (OMP3/MP3)
* Coupled-cluster singles doubles (CCSD)
* Density-fitted coupled-cluster singles doubles (DF-CCSD) and with
perturbative triples (DF-CCSD(T))
* Second-order approximate coupled-cluster singles doubles (CC2)
* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
.
Additionally, it can compute energies for the following methods:
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Density-fitted complete active space SCF (DF-CASSCF)
* Configuration-interaction singles doubles (CISD)
* Full configuration-interaction (FCI)
* 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), CASPT2 (DMRG-CASPT2)
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
* Scalar-relativistic corrections via two-component approach (X2C)
Description-md5: fa96064b14f9666d4e37e2ba0d1d3632