Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

Journal of Chemical Physics

Volumn 145, Issue 6, 2016, Pages

  Sibaev, Marat ^a   Crittenden, Deborah L ^a  

^a UNIVERSITY OF CANTERBURY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATION THEORY; GROUND STATE; ITERATIVE METHODS; OPEN SOURCE SOFTWARE; OPEN SYSTEMS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; QUANTUM THEORY;

COMPUTATIONAL COSTS; COMPUTATIONAL RESOURCES; FORCE CONSTANTS; HARMONIC OSCILLATORS; OPEN-SOURCE CODE; SCREENING PROCEDURES; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL PERTURBATION THEORY;

EXCITED STATES;

EID: 84982292010     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4960600     Document Type: Article

References (54)

1. M. Sibaev and D. L. Crittenden, "An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates," J. Chem. Phys. 144, 214107 (2016). 10.1063/1.4953080
2. A. Hoy, I. Mills, and G. Strey, "Anharmonic force constant calculations," Mol. Phys. 24, 1265-1290 (1972). 10.1080/00268977200102361
3. W. D. Allen, A. G. Csaszar, V. Szalay, and I. M. Mills, "General derivative relations for anharmonic force fields," Mol. Phys. 89, 1213-1221 (1996). 10.1080/002689796173138
4. V. Bakken and T. Helgaker, "The efficient optimization of molecular geometries using redundant internal coordinates," J. Chem. Phys. 117, 9160-9174 (2002). 10.1063/1.1515483
5. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (Dover Publications, Inc., 1980).
6. J. M. Bowman, "The self-consistent field approach to polyatomic vibrations," Acc. Chem. Res. 19, 202-208 (1986). 10.1021/ar00127a002
7. S. Carter, S. J. Culik, and J. M. Bowman, "Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)," J. Chem. Phys. 107, 10458-10469 (1997). 10.1063/1.474210
8. S. Carter, J. M. Bowman, and N. C. Handy, "Extensions and tests of 'MULTIMODES': A code to obtain accurate vibration/rotation energies of many-mode molecules," Theor. Chem. Acc. 100, 191-198 (1998). 10.1007/s002140050379
9. N. J. Wright and R. B. Gerber, "Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory," J. Chem. Phys. 112, 2598-2604 (2000). 10.1063/1.480833
10. J. M. Bowman, S. Carter, and X. C. Huang, "MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules," Int. Rev. Phys. Chem. 22, 533-549 (2003). 10.1080/0144235031000124163
11. 6," J. Chem. Phys. 121, 1383-1389 (2004). 10.1063/1.1764501
12. D. M. Benoit, "Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme," J. Chem. Phys. 120, 562-573 (2004). 10.1063/1.1631817
13. O. Christiansen, "Vibrational structure theory: New vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties," Phys. Chem. Chem. Phys. 9, 2942-2953 (2007). 10.1039/b618764a
14. S. Carter and N. C. Handy, "The variational method for the calculation of ro-vibrational energy levels," Comput. Phys. Rep. 5, 115-172 (1986). 10.1016/0167-7977(86)90006-7
15. C. Fabri, T. Furtenbacher, and A. G. Csaszar, "A hybrid variational-perturbational nuclear motion algorithm," Mol. Phys. 112, 2462-2467 (2014). 10.1080/00268976.2014.921341
16. O. Christiansen, "Vibrational coupled cluster theory," J. Chem. Phys. 120, 2149-2159 (2004). 10.1063/1.1637579
17. P. Seidler and O. Christiansen, "Automatic derivation and evaluation of vibrational coupled cluster theory equations," J. Chem. Phys. 131, 234109 (2009). 10.1063/1.3272796
18. P. Seidler, M. Sparta, and O. Christiansen, "Vibrational coupled cluster response theory: A general implementation," J. Chem. Phys. 134, 054119 (2011). 10.1063/1.3536499
19. A. Zoccante, P. Seidler, M. B. Hansen, and O. Christiansen, "Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory," J. Chem. Phys. 136, 204118 (2012). 10.1063/1.4721626
20. O. Christiansen, "Selected new developments in vibrational structure theory: Potential construction and vibrational wave function calculations," Phys. Chem. Chem. Phys. 14, 6672-6687 (2012). 10.1039/c2cp40090a
21. S. N. Yurchenko, W. Thiel, and P. Jensen, "Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules," J. Mol. Spectrosc. 245, 126-140 (2007). 10.1016/j.jms.2007.07.009
22. Y. Scribano, D. M. Lauvergnat, and D. M. Benoit, "Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis," J. Chem. Phys. 133, 094103 (2010). 10.1063/1.3476468
23. T. K. Roy and R. B. Gerber, "Vibrational self-consistent field calculations for spectroscopy of biological molecules: New algorithmic developments and applications," Phys. Chem. Chem. Phys. 15, 9468-9492 (2013). 10.1039/c3cp50739d
24. V. Barone, "Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation," J. Chem. Phys. 120, 3059-3065 (2004). 10.1063/1.1637580
25. V. Barone, "Anharmonic vibrational properties by a fully automated second-order perturbative approach," J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
26. J. Bloino, M. Biczysko, and V. Barone, "General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies," J. Chem. Theory Comput. 8, 1015-1036 (2012). 10.1021/ct200814m
27. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, "Numerical-analytic implementation of the higher-order canonical van Vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra," J. Phys. Chem. A 116, 3691-3709 (2012). 10.1021/jp211400w
28. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, "Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical van Vleck perturbation theory," J. Chem. Phys. 141, 234114 (2014). 10.1063/1.4903927
29. A. M. Rosnik and W. F. Polik, "VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using van Vleck perturbation theory," Mol. Phys. 112, 261-300 (2014). 10.1080/00268976.2013.808386
30. V. Barone, M. Biczysko, and J. Bloino, "Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation," Phys. Chem. Chem. Phys. 16, 1759-1787 (2014). 10.1039/C3CP53413H
31. M. Piccardo, J. Bloino, and V. Barone, "Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems," Int. J. Quantum Chem. 115, 948-982 (2015). 10.1002/qua.24931
32. N. Matsunaga, G. M. Chaban, and R. B. Gerber, "Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications," J. Chem. Phys. 117, 3541-3547 (2002). 10.1063/1.1494978
33. O. Christiansen, "Moller-Plesset perturbation theory for vibrational wave functions," J. Chem. Phys. 119, 5773-5781 (2003). 10.1063/1.1601593
34. W. Mizukami and D. P. Tew, "A second-order multi-reference perturbation method for molecular vibrations," J. Chem. Phys. 139, 194108 (2013). 10.1063/1.4830100
35. 4, by means of accurate ab initio calculations," J. Chem. Phys. 103, 2589-2602 (1995). 10.1063/1.469681
36. J. M. L. Martin and P. R. Taylor, "Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads," Spectrochim. Acta, Part A 53, 1039-1050 (1997). 10.1016/S1386-1425(96)01869-0
37. S. V. Krasnoshchekov, N. C. Craig, and N. F. Stepanov, "Anharmonic vibrational analysis of the gas-phase infrared spectrum of 1,1-difluoroethylene using the operator van Vleck canonical perturbation theory," J. Phys. Chem. A 117, 3041-3056 (2013). 10.1021/jp311398z
38. S. V. Krasnoshchekov, N. C. Craig, P. Boopalachandran, J. Laane, and N. F. Stepanov, "Anharmonic vibrational analysis of the infrared and Raman gas-phase spectra of s-trans- and s-gauche-1,3-butadiene," J. Phys. Chem. A 119, 10706-10723 (2015). 10.1021/acs.jpca.5b07650
39. E. L. Sibert, "Theoretical studies of vibrationally excited polyatomic molecules using canonical van Vleck perturbation theory," J. Chem. Phys. 88, 4378 (1988). 10.1063/1.453797
40. 6," Phys. Chem. Chem. Phys. 10, 1781-1788 (2008). 10.1039/b719093j
41. M. E. Kellman, "Approximate constants of motion for vibrational spectra of many-oscillator systems with multiple anharmonic resonances," J. Chem. Phys. 93, 6630-6635 (1990). 10.1063/1.458930
42. S. V. Krasnoshchekov and N. F. Stepanov, "Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules," J. Chem. Phys. 139, 184101 (2013). 10.1063/1.4829143
43. Y. Scribano and D. M. Benoit, "Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis," Chem. Phys. Lett. 458, 384-387 (2008). 10.1016/j.cplett.2008.05.001
44. P. Carbonniere, A. Dargelos, and C. Pouchan, "The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules," Theor. Chem. Acc. 125, 543-554 (2010). 10.1007/s00214-009-0689-7
45. G. Rauhut, "Configuration selection as a route towards efficient vibrational configuration interaction calculations," J. Chem. Phys. 127, 184109 (2007). 10.1063/1.2790016
46. M. Neff and G. Rauhut, "Toward large scale vibrational configuration interaction calculations," J. Chem. Phys. 131, 124129 (2009). 10.1063/1.3243862
47. C. Konig and O. Christiansen, "Automatic determination of important mode-mode correlations in many-mode vibrational wave functions," J. Chem. Phys. 142, 144115 (2015). 10.1063/1.4916518
48. N. C. Handy and S. Carter, "Large vibrational variational calculations using 'MULTIMODE' and an iterative diagonalization technique," Mol. Phys. 102, 2201-2205 (2004). 10.1080/00268970410001728870
49. M. Sibaev and D. L. Crittenden, "PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra," Comput. Phys. Commun. 203, 290-297 (2016). 10.1016/j.cpc.2016.02.026
50. M. Sibaev and D. L. Crittenden, "The PyPES library of high quality semi-global potential energy surfaces," J. Comput. Chem. 36, 2200-2207 (2015). 10.1002/jcc.24192
51. M. Sibaev and D. L. Crittenden, PyPES library of potential energy surfaces, http://pypes-lib.sourceforge.net (accessed 24 June, 2016).
52. See supplementary material at http://dx.doi.org/10.1063/1.4960600 E-JCPSA6-145-011631 for names and chemical structures of molecules in our test set, and computational scaling data.
53. M. Sibaev and D. L. Crittenden, The extensible PyPES library of potential energy surfaces, http://pypes-lib-ext.sourceforge.net (accessed 24 June, 2016).
54. M. Herman and D. S. Perry, "Molecular spectroscopy and dynamics: A polyad-based perspective," Phys. Chem. Chem. Phys. 15, 9970-9993 (2013). 10.1039/c3cp50463h