POLY-CRYST — A program for ab-initio crystal orbitals and polymer orbitals
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Abstract
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · Chemical Thermodynamics and Molecular Structure · Crystallography and molecular interactions
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References (6)
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1. New optimal strategies for ab-initio quantum chemical calculations on large drugs, carcinogens, teratogens and biomolecules.
2. 1979 · 415
3. Ab-initio calculations incorporating desirable options for large molecules and solids: a competitive, completely general alternative to local density methods for many systems
4. 1984 · 815
5. Ab-initio MODPOT/VRDDO/MERGE Multireference Determinant Configuration Interaction (MRD-CI) Calculations For the N-NO2 Decomposition Pathway of RDX Based On Localized Orbitals
6. Sokalski · Int. J. Quantum Chem. · 1983 · S17 · 375