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NMR Chemical Shifts

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January 13, 2009, at 04:24 AM by MEH -
Changed lines 6-17 from:
  • MBPT(2)/MP2
  • MBPT(3)/MP3
  • MBPT(4)/MP4
  • CC2
  • CCD
  • QCISD
  • CCSD
  • QCISD(T)
  • CCSD(T)
  • CCSDT-n (n=1-4)
  • CC3
  • CCSDT
to:
  • MP2
  • MP3
  • MP4
  • CC2
  • CCD
  • QCISD
  • CCSD
  • QCISD(T)
  • CCSD(T)
  • CCSDT-n (n=1-4)
  • CC3
  • CCSDT
January 13, 2009, at 04:23 AM by MEH -
Added lines 1-24:

NMR chemical shifts can be computed using gauge-including atomic orbitals at the following levels

  • HF-SCF
  • MBPT(2)/MP2
  • MBPT(3)/MP3
  • MBPT(4)/MP4
  • CC2
  • CCD
  • QCISD
  • CCSD
  • QCISD(T)
  • CCSD(T)
  • CCSDT-n (n=1-4)
  • CC3
  • CCSDT

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).

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Page last modified on January 13, 2009, at 04:24 AM
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CFOUR is partially supported by the U.S. National Science Foundation.