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Journal Abstract Search

244 related items for PubMed ID: 21895170

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  • 4. Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.
    Chattopadhyay S, Chaudhuri RK, Freed KF.
    J Phys Chem A; 2011 Apr 28; 115(16):3665-78. PubMed ID: 20586459
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  • 5. Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.
    Chattopadhyay S, Chaudhuri RK, Freed KF.
    Phys Chem Chem Phys; 2011 Apr 28; 13(16):7514-23. PubMed ID: 21423953
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  • 7. Geometry optimization using improved virtual orbitals: a complete active space numerical gradient approach.
    Chaudhuri RK, Freed KF.
    J Chem Phys; 2007 Mar 21; 126(11):114103. PubMed ID: 17381192
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  • 8. Theoretical studies of the ground and excited state structures of stilbene.
    Chaudhuri RK, Freed KF, Chattopadhyay S, Mahapatra US.
    J Phys Chem A; 2013 Oct 03; 117(39):9424-34. PubMed ID: 23530611
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  • 9. Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems.
    Chattopadhyay S, Chaudhuri RK, Mahapatra US.
    J Chem Phys; 2008 Dec 28; 129(24):244108. PubMed ID: 19123496
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  • 11. State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.
    Chattopadhyay S, Chaudhuri RK, Mahapatra US.
    J Comput Chem; 2015 May 05; 36(12):907-25. PubMed ID: 25740004
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  • 16. Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states.
    Shu Y, Hohenstein EG, Levine BG.
    J Chem Phys; 2015 Jan 14; 142(2):024102. PubMed ID: 25591333
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  • 17. The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH).
    Wang S, Paul A, DeYonker NJ, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2005 Jul 01; 123(1):014313. PubMed ID: 16035841
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