@article { ISI:000241168600010, title = {Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications}, journal = {Journal of Molecular Structure-Theochem}, volume = {768}, number = {1-3}, year = {2006}, month = {AUG}, pages = {91-96}, publisher = {ELSEVIER SCIENCE BV}, type = {Article}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals. (c) 2006 Elsevier B.V. All rights reserved.

}, keywords = {constrained variation, coupled-cluster, Dipole moment, Multi-reference, response}, issn = {0166-1280}, doi = {10.1016/j.theochem.2006.05.022}, author = {Manohar, Prashant Uday and Vaval, Nayana and Pal, Sourav} } @article { ISI:000284635100022, title = {Fock space multi-reference coupled-cluster method for energies and energy derivatives}, journal = {Molecular Physics}, volume = {108}, number = {21-23, SI}, year = {2010}, month = {OCT}, pages = {PII 927961714}, publisher = {TAYLOR \& FRANCIS LTD}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, abstract = {

In this article, the development of Fock space multi-reference coupled-cluster method is reviewed. Molecular applications of the method for excitation and ionisation energies which took place at Quantum Theory Project have been discussed. Later developments of the method for energy derivatives have been presented along with pilot applications of molecular properties of radicals and excited states.

}, keywords = {coupled-cluster, difference energies, energy derivatives, Fock space, Multi-reference}, issn = {0026-8976}, doi = {10.1080/00268976.2010.522205}, author = {Pal, Sourav} } @conference { ISI:000354845400032, title = {Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals}, booktitle = {Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010)}, series = {AIP Conference Proceedings}, volume = {1642}, year = {2015}, note = {International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Kos, GREECE, OCT 03-08, 2010}, month = {FEB}, pages = {223-226}, publisher = {European Soc Computat Methods Sci, Engn \& Technol}, organization = {European Soc Computat Methods Sci, Engn \& Technol}, address = {2 Huntington Quadrangle, STE 1NO1, Melville, NY 11747-4501 USA}, abstract = {

We present the partial triples effect on the dipole moment of doublet radicals in Lagrangian formulation of Fockspace multi-reference coupled cluster response method(A FSMRCC). This specific scheme uses non-iterative triples, in addition to singles and doubles excitations(A FSMRCCSD(T*)), which accounts for the effects appearing at least at the third order in dipole moment. This method is applied to the ground states of small radicals.

}, keywords = {Dipole moment, Multi-reference, Triples}, isbn = {978-0-7354-1282-8}, issn = {0094-243X}, doi = {10.1063/1.4906657}, author = {Ravichandran, Lalitha and Vaval, Nayana and Pal, Sourav}, editor = {Simos, TE and Maroulis, G} }