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Browsing IIAP Publications by Subject "Ab initio calculations"

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Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States

Chattopadhyay, Sudip; Chaudhuri, R. K; Mahapatra, Uttam Sinha (John Wiley & Sons, 2011-10)

We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) and IVO-CASCI-based multireference Møller–Plesset perturbation theory (MRMPPT) calculations with an aim to elucidate ...
Application of relativistic coupled-cluster theory to atomic parity non-conservation

Das, B. P; Sahoo, B. K; Gopakumar, G; Chaudhuri, R. K (Elsevier B.V., 2006-08)

Despite the remarkable success of the standard model, it is widely believed that it is just an intermediate step in understanding the properties of the elementary particles in nature and the interactions between them. ...
Application of the effective valence shell Hamiltonian method to accurate estimation of oscillator strengths and excitation energies of Mg-like ions

Chaudhuri, R. K; Das, B. P; Freed, K. F (American Institute of Physics, 1998-02)

The ab initio effective valence shell Hamiltonian (Hυ) method is used to compute the excitation energies and oscillator strengths for resonance transitions in Mg-like ions, as well as their lowest ionization potentials. ...
Determination of conformational energy differences of propynlidyne isomers using the effective valence shell Hamiltonian method

Chaudhuri, R. K; Majumder, S; Freed, K. F (American Institute of Physics, 2000-06)

We have applied the highly correlated ab initio effective valence shell Hamiltonian (Hv) method to determine the energy difference between the cyclic and linear isomers of propynlidyne (C3H). Calculations are also described ...

Browsing IIAP Publications by Subject "Ab initio calculations"

Browsing IIAP Publications by Subject "Ab initio calculations"

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