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

Last updated: November 22,2024

1. Install "nwchem" package

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


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                nwchem
            
                    
    
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2. Uninstall "nwchem" package

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


    
        
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                sudo apt remove
            
                        
                nwchem
            
                    
    
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            $
        

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

Package: nwchem
Architecture: amd64
Version: 7.0.2-1
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 63602
Depends: mpi-default-bin, nwchem-data (= 7.0.2-1), libblas3 | libblas.so.3, libc6 (>= 2.29), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.0.5), libpython3.9 (>= 3.9.0~b4), libscalapack-openmpi2.1 (>= 2.1.0)
Filename: pool/universe/n/nwchem/nwchem_7.0.2-1_amd64.deb
Size: 12292688
MD5sum: 2b941a1dcfec481cf7f798cd8c054717
SHA1: c3eeca1af3a6bb68e83e60ba13b1184628cedb2d
SHA256: 4e8931ff981ed371cbd37ce1a36ae6af1cf12849d1725e0e6b89e5c18a06986e
SHA512: 6791e7ab86acdfa89133b96c2364868678b36d75612272bfcee7b0f49a803885476f23a22c74b74fcdd6abe2394ec2cd2432ab4fbf201ddbd66b8f95811c7fb2
Homepage: http://www.nwchem-sw.org
Description-en: High-performance computational chemistry software
NWChem is a computational chemistry program package. It provides methods
which are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of available
parallel computing resources from high-performance parallel supercomputers to
conventional workstation clusters.
.
NWChem can handle:
.
* Molecular electronic structure methods using gaussian
basis functions for high-accuracy calculations of molecules
* Pseudopotentials plane-wave electronic structure methods for calculating
molecules, liquids, crystals, surfaces, semi-conductors or metals
* Ab-initio and classical molecular dynamics simulations
* Mixed quantum-classical simulations
* Parallel scaling to thousands of processors
.
Features include:
* Molecular electronic structure methods, analytic second derivatives:
- Restricted/unrestricted Hartree-Fock (RHF, UHF)
- Restricted Density Functional Theory (DFT) using many local,
non-local (gradient-corrected) or hybrid (local, non-local, and HF)
exchange-correlation potentials
* Molecular electronic structure methods, analytic gradients:
- Restricted open-shell Hartree-Fock (ROHF)
- Unrestricted Density Functional Theory (DFT)
- Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF
reference
- MP2 with resolution of the identity approximation (RI-MP2)
- Complete active space SCF (CASSCF)
- Time-Dependent Density Functional Theory (TDDFT)
* Molecular electronic structure methods, single-point energies:
- MP2 spin-component scaled approach (SCS-MP2)
- Coupled cluster singles and doubles, triples or pertubative triples
(CCSD, CCSDT, CCSD(T)), with RHF and UHF reference
- Configuration interaction (CISD, CISDT, and CISDTQ)
- Second-order approximate coupled-cluster singles doubles (CC2)
- State-specific multireference coupled cluster methods (MRCC)
(Brillouin-Wigner (BW-MRCC) and Mukherjee (Mk-MRCC) approaches)
* Further molecular electronic structure features:
- Geometry optimization including transition state searches, constraints
and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero
Temperature String methods)
- Vibrational frequencies
- Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2,
Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and
TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
- Solvatisation using the Conductor-like screening model (COSMO) for RHF,
ROHF and DFT, including analytical gradients
- Hybrid calculations using the two- and three-layer ONIOM method
- Relativistic effects via spin-free and spin-orbit one-electron
Douglas-Kroll and zeroth-order regular approximations (ZORA) and
one-electron spin-orbit effects for DFT via spin-orbit potentials
* Pseudopotential plane-wave electronic structure:
- Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band
structure methods for calculating molecules, liquids, crystals, surfaces,
semi-conductors or metals
- Geometry/unit cell optimization including transition state searches
- Vibrational frequencies
- LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and
unrestricted)
- SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
unrestricted)
- Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving
pseudopotentials with semicore corrections
- Wavefunction, density, electrostatic and Wannier plotting
- Band structure and density of states generation
* Car-Parrinello ab-initio molecular dynamics (CPMD):
- Constant energy and constant temperature dynamics
- Verlet algorithm for integration
- Geometry constraints in cartesian coordinates
* Classical molecular dynamics (MD):
- Single configuration energy evaluation
- Energy minimization
- Molecular dynamics simulation
- Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with options
of single and/or dual topologies, double wide sampling, and separation-
shifted scaling)
- Force fields providing effective pair potentials, first order
polarization, self consistent polarization, smooth particle mesh Ewald
(SPME), periodic boundary conditions and SHAKE constraints
* Mixed quantum-classical:
- Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and
molecular dynamics simulations
- Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
Description-md5: 899a9172099bec4f0f9b7a3cd72a69ce