Title : Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

Pub. Date : 2015 Oct

PMID : 26419974






1 Functional Relationships(s)
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1 Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Hydrogen metastasis associated lung adenocarcinoma transcript 1 Homo sapiens