NMR Chemical Shifts
January 13, 2009, at 04:24 AM by-
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NMR chemical shifts can be computed using gauge-including atomic orbitals at the following levels
for closed-shell molecules.
NMR chemical shift calculations using CI methods or CC methods with higher than triple excitations are possible via the MRCC code by M. Kállay interfaced to CFOUR (see Interface to MRCC).