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Search results for molecule computational physics
computational-physics
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3 search results found
Hartreefock
⭐
41
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Irc
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15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Vqmcmolecule
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11
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
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