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 *

196 related articles for article (PubMed ID: 30801743)

  • 1. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function.
    Kollmar C; Sivalingam K; Helmich-Paris B; Angeli C; Neese F
    J Comput Chem; 2019 May; 40(14):1463-1470. PubMed ID: 30801743
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Large-scale relativistic complete active space self-consistent field with robust convergence.
    Reynolds RD; Yanai T; Shiozaki T
    J Chem Phys; 2018 Jul; 149(1):014106. PubMed ID: 29981535
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.
    Chen Z; Hoffmann MR
    J Chem Phys; 2012 Jul; 137(1):014108. PubMed ID: 22779638
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer.
    Olsen J
    J Chem Phys; 2015 Sep; 143(11):114102. PubMed ID: 26395682
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecules in Solution with Multireference Perturbation Theory.
    Shimizu RY; Yanai T; Yokogawa D
    J Chem Theory Comput; 2020 Aug; 16(8):4865-4873. PubMed ID: 32603118
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Model protein excited states: MRCI calculations with large active spaces vs CC2 method.
    Brenner V; Véry T; Schmidt MW; Gordon MS; Hoyau S; Ben Amor N
    J Chem Phys; 2021 Jun; 154(21):214105. PubMed ID: 34240962
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.
    Kreplin DA; Knowles PJ; Werner HJ
    J Chem Phys; 2019 May; 150(19):194106. PubMed ID: 31117783
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Active-space two-electron reduced-density-matrix method: complete active-space calculations without diagonalization of the N-electron Hamiltonian.
    Gidofalvi G; Mazziotti DA
    J Chem Phys; 2008 Oct; 129(13):134108. PubMed ID: 19045079
    [TBL] [Abstract][Full Text] [Related]  

  • 9. On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds.
    Vela S; Fumanal M; Ribas-Ariño J; Robert V
    J Comput Chem; 2016 Apr; 37(10):947-53. PubMed ID: 26695936
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method.
    Hermes MR; Gagliardi L
    J Chem Theory Comput; 2019 Feb; 15(2):972-986. PubMed ID: 30620876
    [TBL] [Abstract][Full Text] [Related]  

  • 11. CASSCF linear response calculations for large open-shell molecules.
    Helmich-Paris B
    J Chem Phys; 2019 May; 150(17):174121. PubMed ID: 31067879
    [TBL] [Abstract][Full Text] [Related]  

  • 12. The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.
    Zgid D; Nooijen M
    J Chem Phys; 2008 Apr; 128(14):144116. PubMed ID: 18412432
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.
    Xu E; Li S
    J Chem Phys; 2015 Mar; 142(9):094119. PubMed ID: 25747073
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Iterative Configuration Interaction with Selection.
    Zhang N; Liu W; Hoffmann MR
    J Chem Theory Comput; 2020 Apr; 16(4):2296-2316. PubMed ID: 32069046
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions.
    Helmich-Paris B
    J Chem Phys; 2022 May; 156(20):204104. PubMed ID: 35649854
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: charge-bond resonance in monomethine cyanines.
    Olsen S
    J Chem Phys; 2015 Jan; 142(4):044116. PubMed ID: 25637978
    [TBL] [Abstract][Full Text] [Related]  

  • 17. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M; Tatchen J; Marian CM
    J Chem Phys; 2006 Mar; 124(12):124101. PubMed ID: 16599656
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Benchmarks for Electronically Excited States with CASSCF Methods.
    Helmich-Paris B
    J Chem Theory Comput; 2019 Jul; 15(7):4170-4179. PubMed ID: 31136706
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.
    Ma D; Li Manni G; Olsen J; Gagliardi L
    J Chem Theory Comput; 2016 Jul; 12(7):3208-13. PubMed ID: 27276688
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Block correlated second order perturbation theory with a generalized valence bond reference function.
    Xu E; Li S
    J Chem Phys; 2013 Nov; 139(17):174111. PubMed ID: 24206291
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.