The ground state PEC of obtained using the FCI, CCSD, CR-CC(2,3), IVO-MRMPPT, MRMPPT, and HF-MRMPPT (MRMPPT using the HF orbitals) methods with DZP basis set.
Plot of (in a.u.) for the ground state of molecule as a function of N–N internuclear distance with DZP basis set.
The IVO-MRMPPT, CCSD, CR-CC(2,3), and 8R-RMR-CCSD ground state energies (a.u.) of as a function of the N–N bond length with cc-pVTZ basis set.
PECs with respect to Li–F bond length generated via IVO-MCQDPT, MCQDPT, and FCI methods for the ground and first excited singlet state of LiF molecule.
Plot of (in a.u.) for the ground state of LiF molecule as a function of Li–F internuclear distance.
Geometrical structure of cis- and trans-butadiene molecules.
PECs (kcal/mol) with respect to the torsional angle generated via IVO-MCQDPT, CCSD, and CR-CC(2,3) methods for the ground state of butadiene molecule.
The ground state spectroscopic constants for and LiF using cc-pVTZ basis. Bond lengths and frequencies are given in and , respectively.
Comparison of selective ground state geometrical parameters of butadiene obtained from CASSCF, MP2, IVO-CASCI, and CCSD methods with basis. Bond lengths , bond angles , and relative energies are given in , degrees, and kcal/mol, respectively. Entrees within parentheses are energy differences calculated via IVO-MRMPPT procedure.
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