How to Install and Uninstall psi4 Package on Kali Linux

Last updated: March 13,2025

Deprecated! Installation of this package may no longer be supported.

1. Install "psi4" package

This is a short guide on how to install psi4 on Kali Linux


    
        
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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 steps below to uninstall psi4 on Kali Linux:


    
        
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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 Kali Linux

Package: psi4
Version: 1:1.3.2+dfsg-2.1
Installed-Size: 24352
Maintainer: Debichem Team
Architecture: amd64
Depends: psi4-data (= 1:1.3.2+dfsg-2.1), 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 (>= 12), libxc9 (>= 5.0.0), python3 (<< 3.11), python3 (>= 3.10~), python3:any, python3-deepdiff, python3-numpy, python3-networkx, python3-pybind11, python3-qcelemental
Size: 6364388
SHA256: 79fe51a0dba6e5a31d930a72cc2d349d5fad4d0c766ec0b20f1f88e6e361db3f
SHA1: 2b880f58898cd66abd992bd3535970a13e449862
MD5sum: e596ccad8dcaa3aaae4784927dbb8b59
Description: 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
Homepage: http://www.psicode.org/
Section: science
Priority: optional
Filename: pool/main/p/psi4/psi4_1.3.2+dfsg-2.1_amd64.deb