Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

2010 ◽  
Vol 133 (24) ◽  
pp. 244108 ◽  
Author(s):  
Xinchuan Huang ◽  
Edward F. Valeev ◽  
Timothy J. Lee
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Spectroscopic Constants ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
Basis Set Extrapolation

scholarly journals The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

2018 ◽  
Vol 71 (4) ◽  
pp. 238 ◽  
Author(s):  
Manoj K. Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Explicitly Correlated ◽  
Non Covalent Interactions ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level ◽  
Covalent Interactions

The S66 benchmark for non-covalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 ‘high-level corrections’ are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66×8 problem set in particular, and for accurate calculations on non-covalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, whereas half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.

Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields

2012 ◽  
Vol 116 (38) ◽  
pp. 9582-9590 ◽  
Author(s):  
Ryan C. Fortenberry ◽  
Xinchuan Huang ◽  
Joseph S. Francisco ◽  
T. Daniel Crawford ◽  
Timothy J. Lee
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: The radical and the anion

2011 ◽  
Vol 135 (21) ◽  
pp. 214303 ◽  
Author(s):  
Ryan C. Fortenberry ◽  
Xinchuan Huang ◽  
Joseph S. Francisco ◽  
T. Daniel Crawford ◽  
Timothy J. Lee
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

2014 ◽  
Vol 118 (24) ◽  
pp. 6498-6510 ◽  
Author(s):  
Ryan C. Fortenberry ◽  
Xinchuan Huang ◽  
Michael C. McCarthy ◽  
T. Daniel Crawford ◽  
Timothy J. Lee
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants ◽  
Cis And Trans

scholarly journals The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Other Hand ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level

<p>The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66x8 problem set in particular, and for accurate calculations on noncovalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.</p>

Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion

1998 ◽  
Vol 63 (8) ◽  
pp. 1107-1142 ◽  
Author(s):  
Timothy J. Van Huis ◽  
Matthew L. Leininger ◽  
C. David Sherrill ◽  
Henry F. Schaefer
Keyword(s):  
Configuration Interaction ◽  
Force Fields ◽  
Dipole Moments ◽  
Field Method ◽  
Basis Set ◽  
Spectroscopic Constants ◽  
Equilibrium Geometry ◽  
Interaction Energies ◽  
Full Configuration Interaction ◽  
Full Ci

Benchmark configuration interaction energies, geometries, dipole moments, and harmonic vibrational frequencies are obtained for four low-lying electronic states of NH2+ and for X2B1 NH2 by solving the electronic Schrodinger equation exactly within a double-ζ plus polarization (DZP) basis set and restricting the nitrogen 1s-like core orbital to remain doubly occupied. In addition, full quartic force fields have been determined, and sets of anharmonic spectroscopic constants and fundamental frequencies are reported for the ã 1A1 state of NH2+. Vertical and adiabatic ionization potentials of NH2 are also determined exactly within a DZP basis. The capability of less-complete electron correlation treatments to match these exact, full configuration interaction (full CI) results is assessed. The efficacy of obtaining anharmonic force fields at nonstationary geometries is also examined, and in agreement with previous work, it is found that the self-consistent field method can provide high quality cubic and quartic force constants when they are evaluated at the full CI equilibrium geometry. Both the CCSD(T) and CASSCF-SOCI methods provide geometric and spectroscopic data in excellent agreement with the Full CI results and are competitive in their reliability with more expensive procedures (e.g. CISDTQ). The second 1A1 state in C2v symmetry is predicted by the TZ2P(f,d) CASSCF-SOCI wavefunction to be linear (thus properly labeled as c1Σg+), even though it is found to be quasilinear at the DZP full CI level.

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