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

Last updated: November 07,2024

1. Install "openmolcas" package

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


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                openmolcas
            
                    
    
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2. Uninstall "openmolcas" package

This guide let you learn how to uninstall openmolcas on Ubuntu 21.10 (Impish Indri):


    
        
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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 Ubuntu 21.10 (Impish Indri)

Package: openmolcas
Architecture: amd64
Version: 20.10-2ubuntu1
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 164897
Depends: libc6 (>= 2.34), libgfortran5 (>= 10), libgomp1 (>= 4.4), libopenblas64-0, perl:any, openmolcas-data (= 20.10-2ubuntu1), python3, python3-pyparsing, python3-six
Filename: pool/universe/o/openmolcas/openmolcas_20.10-2ubuntu1_amd64.deb
Size: 27023350
MD5sum: d54b5ebddaa12643ad0f67f59e0fa07c
SHA1: f7da28e9f498ee3ccd17684cf5c3ca0a2d8b361b
SHA256: f80feecea6b5a8225ed8d09fb0864a4fe8ae31cd8dc3a417e8caaa0ddbe4b6f7
SHA512: 95971d2e0eb01c8ae7870b57af850756e7e1b1986ed7a40983e6d0fe8a7bed8caf54971aa1ec97c893d9b4008350b045283bf210bbf119dcf9bedcf503ebb9b4
Homepage: https://gitlab.com/Molcas/OpenMolcas
Description-en: 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