Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn–Sham (REKS) method
Michael Filatov, Sason ShaikVolume:
332
Year:
2000
Language:
english
Pages:
11
DOI:
10.1016/s0009-2614(00)01257-4
File:
PDF, 247 KB
english, 2000