Home
→
Browsing by Subject

Browsing by Subject "Potential Energy Surfaces"

Now showing items 1-6 of 6

Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

Chattopadhyay, S; Chaudhuri, R. K; Mahapatra, U. S (American Institute of Physics, 2008-12)

The improved virtual orbital (IVO) complete active space configuration interaction (CASCI) based multiconfigurational quasidegenerate perturbation theory (MCQDPT) and its single-root version (termed as MRMPPT) are applied ...
Electronic structure of the calcium monohydroxide radical

Taylor, C. M; Chaudhuri, R. K; Freed, K. F (American Institute of Physics, 2005-01)

Effective valence shell Hamiltonian H/supv calculations are used to map out three-dimensional potential energy surfaces for the 12 lowest electronic states of the CaOH radical. Excitation energies and spectroscopic constants ...
Generation of potential energy curves for the X-1Sigma (+) g, B-1 Delta (+) (g), and B' (1) states of C-2 using the effective valence shell Hamiltonian method

Chaudhuri, R. K; Freed, K. F (American Institute of Physics, 2005-04)

Calculations of the ground and excited state potential energy curves of C2 using the third-order effective valence Hamiltonian (H/Sup-3rd(v) ) method are benchmarked against full configuration interaction and other correlated ...
Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

Chaudhuri, R. K; Chattopadhyay, S; Mahapatra, U. S; Freed, K. F (American Institute of Physics, 2010-01)

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method is extended to determine the geometry and vibrational frequencies for ground and excited electronic states using an analytical ...
Molecular applications of state-specific multireference perturbation theory to HF, H/sub2O, H/sub 2S, C/sub 2, and N/sub 2 molecules

Mahapatra, U. S; Chattopadhyay, S; Chaudhuri, R. K (American Institute of Physics, 2008-07)

In view of the initial success of the complete active space (CAS) based size-extensive state-specific multireference perturbation theory (SS-MRPT) [J. Phys. Chem. A 103, 1822 (1999)] for relatively diverse yet simple ...
Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach

Chaudhuri, R. K; Hammond, J. R; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S (American Institute of Physics, 2008-08)

Computed relative stabilities for isomers of 1,2-difluoroethene and 1,2-dichloroethene isomers are compared with predictions based on chemical hardness (η) and electrophilicity (ш) using the principles of maximum hardness ...

Browsing by Subject "Potential Energy Surfaces"

Browsing by Subject "Potential Energy Surfaces"

Search DSpace

Browse

All of DSpace

My Account