Dynamical Electron Correlation Within Hartree-Fock Limitation

2017-08-31T18:54:05Z (GMT) by Arijit Bag
<b>Aim:</b> Calculation of dynamical electron<br>correlation energy within Hartree Fock formalism<br>to achieve post Hartree Fock accuracy.<br><br><b>Achievement: </b>Using intermediate Hamiltonian<br>technique and perturbation methodology we can<br>construct a weave equation which on projection<br>gives very simple equation for correlation<br>energy. Correlation energy only depends on the<br>amount of perturbation. This method is applied<br>for few small molecules. It is found that this<br>method produces very accurate results which is<br>comparable to CCSD method.<br><br><b>Conclusion:</b> The present method which is<br>termed as Extended Hartree Fock (EHF)<br>method is proved to be a very good tool for<br>electronic structure theory as its computational<br>requirement is equivalent to HF method but its<br>accuracy is comparable to Coupled Cluster<br>based methods.<br><br>