How to Install and Uninstall openmolcas Package on Kali Linux

Last updated: November 07,2024

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

1. Install "openmolcas" package

Please follow the step by step instructions below to install openmolcas on Kali Linux


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

This tutorial shows how to uninstall openmolcas on Kali Linux:


    
        
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                sudo apt remove
            
                        
                openmolcas
            
                    
    
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                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the openmolcas package on Kali Linux

Package: openmolcas
Version: 22.02-6
Installed-Size: 164444
Maintainer: Debichem Team
Architecture: amd64
Depends: libc6 (>= 2.33), libgfortran5 (>= 10), libgomp1 (>= 4.4), libhdf5-103-1, libopenblas64-0 | libblas64.so.3, libopenblas64-0 | liblapack64.so.3, libxc9 (>= 5.2.2), openmolcas-data (= 22.02-6), python3, python3-lxml, python3-pyparsing, python3-six
Size: 23946608
SHA256: 215f2bf48ffef7460ac946a5196861e3b55024dfa60ce2fb40ce7dea131d7cd3
SHA1: 8e25e1f9e308fc1748a3f0dd2ec9a54c77c59231
MD5sum: 9af0cb97a1158890830df336553bca7b
Description: Quantum chemistry software package
The key feature of OpenMolcas is the multiconfigurational approach to the
electronic structure.
.
It can compute energies, gradients and hessians for the following methods:
* Hartree-Fock SCF (HF)
* Complete active space SCF (CASSCF)
.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density-Functional Theory (DFT)
* Second-order Moeller-Plesset perturbation theory (MP2)
* Complete and restricted active space SCF (CASSCF/RASSCF)
.
Additionally, it can compute energies for the following methods:
* Closed shell Moeller-Plesset perturbation theory (MP2)
* Complete active space second order perturbation theory (CASPT2)
* Coupled-cluster singles doubles (CCSD), optionally wihth
Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
* CD/RI Coupled-cluster singles doubles with perturbative
triples (CCSD(T))
* Density Matrix Renormalization Group SCF (DMRG-SCF)
Description-md5: e8a0dd0656a437aaf4da8d1c4785403f
Homepage: https://gitlab.com/Molcas/OpenMolcas
Section: science
Priority: optional
Filename: pool/main/o/openmolcas/openmolcas_22.02-6_amd64.deb