How to Install and Uninstall psi3 Package on Kali Linux

Last updated: November 26,2024

1. Install "psi3" package

Please follow the guidance below to install psi3 on Kali Linux


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

Please follow the instructions below to uninstall psi3 on Kali Linux:


    
        
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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 Kali Linux

Package: psi3
Source: psicode (3.4.0-6)
Version: 3.4.0-6+b3
Installed-Size: 28734
Maintainer: Debichem Team
Architecture: amd64
Depends: libblas3 | libblas.so.3, libc6 (>= 2.14), libgcc1 (>= 1:3.0), libgfortran5 (>= 8), liblapack3 | liblapack.so.3, libquadmath0 (>= 4.6), libstdc++6 (>= 5.2)
Size: 6207104
SHA256: 5e519e7e715817f6666250c1b24365a7441d9b43041a566f8b4ef1a942a5b92a
SHA1: dc8528028df493084386a36819a86f9c81a623b6
MD5sum: def5254a767c30552d55c70cef3a035b
Description: 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:
Homepage: http://www.psicode.org/
Tag: field::chemistry, field::physics, implemented-in::c++,
interface::commandline, role::program, science::calculation,
scope::suite, use::calculating
Section: science
Priority: optional
Filename: pool/main/p/psicode/psi3_3.4.0-6+b3_amd64.deb