TY  - JOUR
AU  - San Fabián, Jesús
AU  - Díez, Enrique
AU  - García de la Vega, José Manuel
AU  - Suardíaz Delrío, Reynier
PY  - 2008
DO  - 10.1063/1.2834210
SN  - 0021-9606
UR  - https://hdl.handle.net/20.500.14352/92261
T2  - The Journal of Chemical Physics
AB  - The multiconfigurational self-consistent field  MCSCF method in their approximations restricted and complete active spaces  RAS and CAS provides a theoretically accurate description of the coupling constants of a wide range of molecules. To obtain...
LA  - eng
M2  - 084108
PB  - American Institute of Physics
KW  - Multi-configurational self-consistent field
KW  - Complete-active space self-consistent field
KW  - Electronic correlation
KW  - Full configuration interaction
KW  - Spin-spin interactions
KW  - Black-box
KW  - Coupling constants
KW  - Nuclear magnetic resonance
KW  - Regression analysis
KW  - Descriptive statistics
TI  - Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants
TY  - journal article
VL  - 128
ER  -