Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling

Journal of Chemical Physics

Volumn 131, Issue 16, 2009, Pages

  Wang, Fan ^a,b   Gauss, Jürgen ^b  

^a SICHUAN UNIVERSITY   (China)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; CLOSED SHELLS; COUPLED-CLUSTER APPROACH; COUPLED-CLUSTER SINGLES AND DOUBLES; COUPLED-CLUSTER THEORY; DERIVATIVE TECHNIQUE; FORCE CONSTANTS; FUNDAMENTAL FREQUENCIES; HARTREE-FOCK; HIGH-ACCURACY; NUMERICAL DIFFERENTIATION; PERTURBATIVE TREATMENT; QUARTIC FORCE FIELDS; RELATIVISTIC EFFECTIVE CORE POTENTIALS; SECOND DERIVATIVES; SPIN-ORBIT COUPLING EFFECTS; SPIN-ORBIT COUPLINGS; TRIPLE EXCITATION; TWO-COMPONENT;

SPIN DYNAMICS;

ORBITS;

EID: 72049121926     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3245954     Document Type: Article

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