KPACK: Relativistic two-component ab initio electronic structure program package

Bulletin of the Korean Chemical Society

Volumn 34, Issue 1, 2013, Pages 179-187

  Kim, Inkoo ^a   Lee, Yoon Sup ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

Electronic structure program; Group 14 elements; Relativistic effective core potential; Relativistic quantum chemistry; Two component method

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CAS-SCF; CONFIGURATION INTERACTIONS; HARTREE-FOCK; HEAVY ELEMENTS; PERTURBATION THEORY; PROGRAM PACKAGES; RELATIVISTIC EFFECTIVE CORE POTENTIALS; RELATIVISTIC EFFECTS; SECOND ORDERS; SELF-CONSISTENT FIELD; SPIN-ORBIT COUPLINGS; SPINORS; STRUCTURE COMPUTATION; TWO-COMPONENT;

CHEMICAL ELEMENTS; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; RELATIVITY; SOFTWARE PACKAGES;

CALCULATIONS;

EID: 84872899171     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2013.34.1.179     Document Type: Article

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