Truth and tractability: compromising between accuracy and computational cost in quantum computational chemistry methods for noncovalent interactions and metal-salen catalysis
Computational chemists are concerned about two aspects when choosing between the myriad of theoretical methodologies: the accuracy (the "truth") and the computational cost (the tractability). Among the least expensive methods are the Hartree-Fock (HF), density functional theory (DFT), and...
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Georgia Institute of Technology
2010
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| Online Access: | http://hdl.handle.net/1853/34764 |