These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

135 related articles for article (PubMed ID: 28886625)

  • 1. Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.
    Fales BS; Shu Y; Levine BG; Hohenstein EG
    J Chem Phys; 2017 Sep; 147(9):094104. PubMed ID: 28886625
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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; 142(2):024102. PubMed ID: 25591333
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.
    Hohenstein EG; Bouduban ME; Song C; Luehr N; Ufimtsev IS; Martínez TJ
    J Chem Phys; 2015 Jul; 143(1):014111. PubMed ID: 26156469
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals.
    Hohenstein EG
    J Chem Phys; 2016 Nov; 145(17):174110. PubMed ID: 27825203
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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; 115(16):3665-78. PubMed ID: 20586459
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio floating occupation molecular orbital-complete active space configuration interaction: an efficient approximation to CASSCF.
    Slavícek P; Martínez TJ
    J Chem Phys; 2010 Jun; 132(23):234102. PubMed ID: 20572684
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory.
    Pijeau S; Hohenstein EG
    J Chem Theory Comput; 2017 Mar; 13(3):1130-1146. PubMed ID: 28157312
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method.
    Chaudhuri RK; Chattopadhyay S; Mahapatra US; Freed KF
    J Chem Phys; 2010 Jan; 132(3):034105. PubMed ID: 20095726
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Geometry optimization using improved virtual orbitals: a complete active space numerical gradient approach.
    Chaudhuri RK; Freed KF
    J Chem Phys; 2007 Mar; 126(11):114103. PubMed ID: 17381192
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units.
    Snyder JW; Hohenstein EG; Luehr N; Martínez TJ
    J Chem Phys; 2015 Oct; 143(15):154107. PubMed ID: 26493897
    [TBL] [Abstract][Full Text] [Related]  

  • 11. CAS without SCF-Why to use CASCI and where to get the orbitals.
    Levine BG; Durden AS; Esch MP; Liang F; Shu Y
    J Chem Phys; 2021 Mar; 154(9):090902. PubMed ID: 33685182
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.
    Hollas D; Šištík L; Hohenstein EG; Martínez TJ; Slavíček P
    J Chem Theory Comput; 2018 Jan; 14(1):339-350. PubMed ID: 29207238
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.
    Snyder JW; Fales BS; Hohenstein EG; Levine BG; Martínez TJ
    J Chem Phys; 2017 May; 146(17):174113. PubMed ID: 28477593
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters.
    Shu Y; Levine BG
    J Chem Phys; 2013 Aug; 139(7):074102. PubMed ID: 23968067
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.
    Sinha Ray S; Ghosh P; Chaudhuri RK; Chattopadhyay S
    J Chem Phys; 2017 Feb; 146(6):064111. PubMed ID: 28201907
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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; 13(16):7514-23. PubMed ID: 21423953
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Time-Dependent Complete Active Space Embedded in a Polarizable Force Field.
    Liu H; Jenkins AJ; Wildman A; Frisch MJ; Lipparini F; Mennucci B; Li X
    J Chem Theory Comput; 2019 Mar; 15(3):1633-1641. PubMed ID: 30689381
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller-Plesset perturbation theory.
    Chaudhuri RK; Freed KF; Chattopadhyay S; Sinha Mahapatra U
    J Chem Phys; 2008 Apr; 128(14):144304. PubMed ID: 18412442
    [TBL] [Abstract][Full Text] [Related]  

  • 19. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.
    Hohenstein EG; Luehr N; Ufimtsev IS; Martínez TJ
    J Chem Phys; 2015 Jun; 142(22):224103. PubMed ID: 26071697
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing units.
    Fales BS; Levine BG
    J Chem Theory Comput; 2015 Oct; 11(10):4708-16. PubMed ID: 26574260
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.