How to Install and Uninstall psi3 Package on Ubuntu 21.10 (Impish Indri)

Last updated: May 18,2024

1. Install "psi3" package

Please follow the instructions below to install psi3 on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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                sudo apt install
            
                        
                psi3
            
                    
    
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2. Uninstall "psi3" package

This is a short guide on how to uninstall psi3 on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                psi3
            
                    
    
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                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the psi3 package on Ubuntu 21.10 (Impish Indri)

Package: psi3
Architecture: amd64
Version: 3.4.0-6ubuntu1
Priority: optional
Section: universe/science
Source: psicode
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 29266
Depends: libblas3 | libblas.so.3, libc6 (>= 2.29), libgcc-s1 (>= 3.0), liblapack3 | liblapack.so.3, libstdc++6 (>= 5.2)
Filename: pool/universe/p/psicode/psi3_3.4.0-6ubuntu1_amd64.deb
Size: 6233040
MD5sum: 8f9141dc7292ba6c0b901526d7bb19a0
SHA1: 6e2fa2f5be4fc87726f2849fa1f9b6216e1f7321
SHA256: 01bbc8dd171ce34805a215a26cb5d063e1d1655df565eb84c37c2d0152f58358
SHA512: d76dcfdd9a3b89c45472814af7332dd8457df7e07937bdf9b1b1b8edee3d1f3db4baabc1a1717453d0543201e731d73ceb3acfdb8b077e42dcbc800abdbd9f8f
Homepage: http://www.psicode.org/
Description-en: Quantum Chemical Program Suite
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
* Closed shell Moeller-Plesset pertubation theory (MP2)
* Complete active space SCF (CASSCF)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
.
Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF)
* Closed/open shell Moeller-Plesset pertubation theory (MP2)
* Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
* Multireference configuration-interaction (MRCI)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Multireference coupled-cluster singles doubles (MRCCSD)
* Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
.
Further features include:
* Flexible, modular and customizable input format
* Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations
* One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
* Utilization of molecular point-group symmetry to increase efficiency
Description-md5: fce8d66464206526fae72c7c5c8869bc