Gaussian basis sets pdf. Jan 1, 1989 · PDF | On Jan 1, 1989, T.

Pulay forces. POIRIER Physical Sciences Division, Scarborough College, University of Toronto, West Hill, Ontario Ml C lA4 (Canada) ROY KARI Department of Aug 3, 2021 · Property-optimized Gaussian basis sets of split-valence, triple-zeta and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic effective Jan 13, 2020 · The earliest CGTO basis sets, where constructed from N GTOs that best fit the desired STO. However, these highly optimized contracted basis sets are usually not considered applicable to solids due to emerging linear Oct 15, 1981 · The real equivalent for fourth row atoms of the basis set optimized by Roos et al. I. Apr 26, 2023 · For example, the only basis function located on a hydrogen atom in a minimal basis set would be a function approximating the 1 s atomic orbital. Several methods of correlation treatment were examined, including various orders of Moller Gaussian basis sets for use in correlated molecular calculations. 3. Gaussian Basis Set. Strategies for contracting, optimizing, and augmenting Gaussian basis sets are discussed with specific examples of widely used basis sets. We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. Berkelbach Download PDF Abstract: The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic Results on crystal structures, cohesive energies, and solid‐state reaction enthalpies with the modified basis sets, denoted as pob‐TZVP, are compared with selected standard basis sets available from the CRYSTAL basis set database. 1−3 The situation in the field of molecular modeling is somewhat simpler as isolated molecules or molecular aggregates This chapter on basis set covers in detail all important minimal basis sets and extended basis sets such as GTOs, STOs, double zeta, triple zeta, quadruple zeta, split valence, polarized, and diffuse. 0, For this set additional constraint is used, that exponents of corresponding Gaussian primitives are the same for basis functions describing orbitals with the same principal quantum number (e. It discusses Gaussian basis sets for Hartree-Fock calculations and correlated | Find, read Mar 26, 2020 · Learn how to choose the best Gaussian basis sets for crystalline solids from a comprehensive comparison of all-purpose and system-specific optimizations. The contracted Gaussian basis sets are then tested for H2, BH, B2, C2, N2, O2, F2, HF, LiF, BeO, BF, CN−, CO and NO+ molecular species. The methodology, originally developed for the first row atoms [T. The 6-31G** is synonymous to 6-31 G(d,p). g. The STO-nG basis sets are derived from a minimal Slater-type orbital basis set, with n representing the number of Gaussian primitive functions used to represent each Slater-type orbital. General. 1. 9. Their derivatives existeverywhere,alsoatthepositionofthenucleus,andtheydonotsatisfythecusp condition at the nucleus—conditions which the exact solution must fulfill (see, e. 1. The relatively large and diffuse basis set used in this work (see Tab. We report here a careful study of correlation effects Sep 15, 1995 · The 6-311G++(d,p) basis set was used for the production calculations, and the augmented correlation-consistent Dunning’s hierarchy of basis sets were employed to evaluate the dependence of the Gaussian functions on the energy and properties of the oxygen atom (in the Hartree-Fock approximation). This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent Oct 1, 2010 · The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. Summary of Basis Sets Arranged by the Table Number. Phys. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the EffectiveCorePotential((ECP)(Basis(Sets(! Svante!Hedström,!Batista!Lab,!Yale!University!!! Name( ECP(onatoms( ζ((zeta)(type( Polariz. 108, 5225 (1998)] reproduce non-relativistic spin-restricted spherical Hartree–Fock total energies from fully numerical calculations to better accuracy than UGBS, which is The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. ( Corresp. Recently, Almlöf, Taylor, and co‐workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. Several desirable features of a basis set can be identified. 2. , 2013, 34 (6), 451–459. Appendix D. Slater Exponents for STO-ENG Expansions. – 6-31G(d) basis set with an additional larger p-function for atoms with Z > 2 6-31++G(d) – 6-31+G(d) basis set with an additional larger s-function for H atoms • Diffuse basis sets are useful for describing anions, molecules with lone pairs, excited states, and transition states (loosely held e-) The polarizability increment is virtually independent of the initial basis set here since d orbitals have no significant occupation in the UHF ground state of fluorine atom. 2. Gaussian DFT Versus Plane-Wave DFT . Appendix A. However, these authors recommended to add an extra diffuse function of the d type for use in molecular calculations In the present work, the diffuse d functions have been optimized and included in the standard basis set. A. 4. Oct 13, 2000 · Request PDF | An Introductory Guide to Gaussian Basis Sets in Solid-State Electronic Structure Calculations | on the true wave function as the parameter set { } a is expanded to completeness Apr 1, 1984 · Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. N is the number of Gaussian primitives used for each inner-shell orbital. Recently, Almlof, Taylor, and co‐workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. Sep 18, 2007 · A library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory and can be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations. H. Eq. gatech. Chemistry Division In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Appendix E. 33 36 However, the properties that dene a good basis set for molecules are not the same as those for periodic solids. Jun 1, 2001 · Well behaved convergence was obtained by augmenting the (1d) and (2d) sets with a high-exponent function and by replacing the (3d) set by the (4d) set and the (4d) set by the (5d) set and so on. Aug 1, 2014 · Request PDF | Gaussian Basis Sets | This chapter reviews functional form of Gaussian basis functions. Orbital exponents are optimized by minimizing th SCF methods, basis sets, and integrals Lecture IV: Integrals Wim Klopper Abteilung für Theoretische Chemie, Institut für Physikalische Chemie Karlsruher Institut für Technologie (KIT) ESQC 2022, 11–24 September 2022 Dec 10, 2021 · Download a PDF of the paper titled Correlation-consistent Gaussian basis sets for solids made simple, by Hong-Zhou Ye and Timothy C. Molecular Optimized Gaussian Basis Sets and Standard Jan 5, 2013 · Request PDF | Gaussian basis sets for molecular applications | The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for Aug 8, 2023 · Two specific basis set requirements for calculating properties corresponding to removing core electrons by the Δ self-consistent-field approach are investigated using Hartree-Fock and density functional theory and two specific basis sets of double and triple-ζ quality are proposed that display significantly lower basis set errors compared to other alternatives. would require six d‐type functions only. These are called STO-NG basis sets. Gaussian functions are no solutions of the hydrogen atom. 17{19 The relativistic basis set family of Dyall and co-workers was developed for four-component Dirac{Hartree{Fock calculations. References. Basis sets designed for electric and magnetic properties as well as relativistic calculations are discussed along with the concept of basis set limiting results in terms of basis set extrapolations and Jan 10, 2023 · This expanded basis set is called a double-zeta basis set. z. Consistent basis sets of triple‐zeta valence with polarization quality for main group elements and transition metals from row one to three have been derived May 7, 2021 · Peintinger MF, Oliveira DV, Bredow T (2013) Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. Different sets prioritize these differently 4 • Reflect the nature of the problem –Good accuracy with a minimal set • Able to generate a complete basis set, –Well-defined basis set limit can be obtained • Available in several hierarchical levels This work introduces the new ANO-R basis set, an all-electron basis set that was constructed including scalar-relativistic effects of the exact-two component (X2C) Hamiltonian and modeling the atomic nucleus by a Gaussian charge distribution, which makes the basis set suitable for calculations of both light and heavy elements. Unfortunately, most standard Gaussian basis sets commonly used in molecular simulation show significant linear dependencies when used in close-packed solids, leading to severe numerical issues that Jan 15, 1989 · In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. PlaneWave Basis Set. , J. , additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for Jan 15, 1993 · Basis set convergence errors in the harmonic vibrational frequencies, ⌬ ␻ e bs ( n ), from CCSD ͑ T ͒ /RCCSD ͑ T ͒ calculations on Si 2 , PN, SO, and AlCl with the standard cc-pV n Z and Feb 20, 2015 · Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu, where systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. (Pople( Notes To assess this basis set optimization scheme, we compare the quality of the Gaussian basis sets generated for diamond, graphite, and silicon via our method against the existing basis sets. Relatively smaller aug-cc-pVDZ basis sets also yield high-quality results for photoabsorption spectra, and are recommended for such calculations if the computational resources are limited. Most basis sets have additional and specialized notations, but this will not be covered here. For the variation in the p set, the s set consisted of 11 functions; for the variation in the s set, the p set contained 7 functions. 8. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations 6. Jan 1, 1989 · PDF | On Jan 1, 1989, T. Where the first term is the kinetic energy of all N electrons, the second term is the attraction between the electrons and nuclei and the third is the pairwise repulsion between all the electrons. Aug 15, 1992 · Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self‐consistent field ground state energies with respect to all basis set Feb 20, 2015 · The development of Gaussian basis sets for lanthanides and actinides has been recently reviewed. . Sep 1, 2020 · The polynomial Generator Coordinate Hartree-Fock Gaussian basis sets, pGCHF, for the atoms Na, Mg, Al, Si, P, S, and Cl were generated using the generator coordinate method based on polynomial Oct 1, 1999 · The NRLMOL basis set is used for all calculations in this work. V. Oct 24, 2012 · Electronic structure methods for molecular systems rely heavily on using basis sets composed of Gaussian functions for representing the molecular orbitals. and Bredow, T. Mar 5, 2013 · [35][36][37][38] Triple-ζ valence with polarization (TZVP) quality Gaussian types of atomic basis sets were applied for the W, Se, and Te atoms in the present calculations. For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. Appendix B. C. Apr 4, 2020 · This variety of chemical bondings in the solid state then reflects the choice of the type and quality of the basis set adopted in the mathematical form of the wave function when solving the Schrödinger equation within periodic boundary conditions (i. 5. V. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent May 2, 2017 · Last updated on: 02 May 2017. May 7, 2021 · A VTZP basis for C may therefore have the form 4s3p2d1f as well as 4s3p1d. Introduction Gaussian basis functions (GBFs) were initially proposed by Boys for use in Jun 1, 2001 · Well behaved convergence was obtained by augmenting the (1d) and (2d) sets with a high-exponent function and by replacing the (3d) set by the (4d) set and the (4d) set by the (5d) set and so on. The basis sets are also re-contracted for Douglas–Kroll scalar relativistic calculations and are The most common minimal basis set is STO-nG, where n is an integer. 01] Quick Links. First row transition metals can readily be calculated. As we have seen, the eigenvalues we. de Castro and F. The atoms boron through neon and hydrogen Thorn H. 90, (1989)] is first applied to sulfur. Comput. , orbital exponents and contraction coefficients. Core regions included in calculation. Google Scholar Pan B, Wang N-P, Rohlfing M (2015) Electron-hole excitations and optical spectra of bulk SrO from many-body perturbation theory. , Amsterdem, 1985 3) are tractable for moderately diffuse Gaussian basis functions, i. Dunning published Gaussian-Basis Sets for Use in Correlated Molecular Calculations . [G16 Rev. For basis sets, where the P denotes a single d-set of polarization functions for first-row atom, the presence of 2 d- and 1 f-sub-shells is denoted 2P. Article CAS Google Scholar R. With recent advances in electronic structure methods, first-principles calculations of electronic Sep 8, 2021 · Property-optimized Gaussian basis sets of split-valence, triple-zeta and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic effective Apr 26, 2023 · This expanded basis set is called a double-zeta basis set. The central aim of electronic structure theory is to find all the eigenfunctions of this Hamiltonian. For Sep 28, 2021 · Property-optimized Gaussian basis sets of split-valence, triple-zeta valence, and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic The overall performance, portability, and SCF stability of the resulting rev2 basis sets are significantly improved compared to the original pob basis sets. ] and unpublished pob‐DZVP basis sets, denoted as pob‐TZVP‐rev2 and pob‐DZVP‐rev2, have The STO-3G basis is a very well-known minimal basis set which contracts 3 Gaussian functions to approximate the more accurate (but more difficult to compute) Slater type orbitals. Raffenetti, General contraction of Gaussian atomic orbitals: core, valence, polarization and diffuse basis sets; molecular integral evaluation, J. 6. R. ; Vilela Oliveira, D. 53, 2823–2833 (1970). Conventional HF or long-range HF calculations are likely to be computationally prohibitive except for high-exponent Gaussian basis sets. In addition, the Becke correction to the Handbook of gaussian basis sets: A compendium for ab-initio molecular orbital calculations. F. Parallel Efficient All-Electron. Jan 15, 1989 · M06-2X/6-311++G(d,p) [32] method was utilized to perform the rotational potential energy surface scans. 3 Gaussian Basis Sets Gaussian basis sets were introduced in quantum chemistry with the work of Boys [6]. Mar 26, 2020 · It talks about the most widely used types of functions in basis sets, namely Slater and Gaussian type orbitals (GTOs) and plane waves, giving examples of other types of functions in use. Guide to the Appendices. Slater Exponents for Atoms He to Xe. Contraction of (9s5p) atomic basis sets for the first row atoms, J. Ab Initio MD expensive. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF Mar 18, 2022 · PDF | Revised versions of our published pob-TZVP basis sets [Laun, J. Chem. Sep 22, 2002 · The large component of the G-spinor basis set for Au was generated by uncontracting the triple-quality Dyall's basis sets (Dyall 2004;Dyall and Gomes 2010;Dyall 2012Dyall , 2007 augmented with the Apr 7, 2020 · A special feature of the HGBS basis sets is that the basis for atomic number Z is determined by a universal even-tempered basis set for the ions Y (Y −1)+ for Y ∈ [1, Z], whereas augmented See full list on vergil. 11} \] The use of double zeta functions in basis sets is especially important because without them orbitals of the same type are constrained to be identical even though in the molecule they may be chemically inequivalent. Parallel Efficient Requires pseudopotentials to Sep 1, 1995 · PDF | On Sep 1, 1995, Trygve Helgaker and others published Gaussian basis sets and molecular integrals | Find, read and cite all the research you need on ResearchGate Aug 18, 2023 · Download a PDF of the paper titled Shift current with Gaussian basis sets $\&$ general prescription for maximally-symmetric summations in the irreducible Brillouin zone, by M. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess Apr 3, 2017 · Strategies for contracting, optimizing, and augmenting Gaussian basis sets are discussed with specific examples of widely used basis sets. the Dec 30, 2016 · It is verified that the performances of the relativistic compact size basis sets generated in this work are regular, efficient, and reliable. E. Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. Garc\'ia-Bl\'azquez and 3 other authors We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. Dunning, Jr. Gaussian has an extensive collection of built-in options for basis sets. Oct 23, 2016 · The earliest CGTO basis sets, where constructed from N GTOs that best fit the desired STO. When polarization is added to this basis set, a p -function is also added to the basis set. We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based Specifying additional/alternative basis functions. The 3p set is seen to yield unacceptably large errors; we shaIl, The primitives 18s 12p Gaussian basis sets were contracted to (5s) for H atom and (7s 5p) for Li–Ne atoms by a standard procedure and enriched with polarization functions in order to perform the calculations. ; Oliveira, D. The optimization scheme of this work has also been tested on the existing Gaussian basis sets for periodic systems such as MoS2 and NiO yielding improved Sep 15, 1995 · Basis functions were added to the existing cc‐pVXZ sets to form correlation‐consistent polarized core‐valence sets (cc‐pCVXZ) in the usual pattern: Double zeta added (1s1p), triple zeta added (2s2p1d), quadruple zeta added (3s3p2d1f), and quintuple zeta added (4s4p3d2f1g). , Bloch functions). minimal exponent equals ≈ 0. Appendix C. 110 For the vertical detachment energy calculations of water cluster anions, we used the NRLMOL basis set 110 with extra diffused Apr 3, 2017 · Request PDF | Basis Sets in Quantum Chemistry | This chapter discusses different types of basis sets for electronic structure calculations with the main focus on Gaussian type basis sets for Journal of Molecular Structure (Theochem), 122 (1985) 259-268 zyxwvutsrqponmlkjihgfedcbaZ Elsevier Science Publishers B. (CC BY 4. \[R_{2s} (r) = C_1re^{-\zeta _1r} + C_2 r e^{-\zeta _2 r} \label {10. Elsevier science publishers B. Theoretical & Computational Chemistry Group. edu Feb 5, 2011 · The 6-311+G(2d,p) basis set for C, O, and H atoms and both the full (DGDZVP) and Ahlrichs-Weigend1 (def2-TZVP) basis sets for iodine atoms were used during the computations. 58, 4452–4458 (1973). chemistry. Restricted QCISD(T) [33] with basis sets of cc-pVDZ [34] and cc-pVTZ [35] was used to obtain basis set by Dolg,14 Sapporo-DK-nZP,15 cc-pVnZ basis sets,6,16 and DZP and TZP basis sets by Jorge and co-workers. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i. Jan 5, 2013 · The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. Summary of Basis Sets Arranged by Type and Size. 20 More recently, the ANO-R basis sets21 and Karlsruhe x2c basis sets22,23 were optimized for the exact Jul 15, 2018 · Consistent basis sets of double‐ and triple‐zeta valence with polarization quality for the fifth period have been derived for periodic quantum‐chemical solid‐state calculations with the crystalline‐orbital program CRYSTAL and optimized orbital exponents and contraction coefficients to supply robust and stable self‐consistent field (SCF) convergence for a wide range of different Feb 22, 2022 · The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. A basis set is, in fact, a mathematical description of the Aug 15, 1992 · Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self‐consistent field ground state energies with respect to all basis set parameters, i. Apr 2, 2020 · It is shown that even-tempered basis sets with parameters from the commonly used universal Gaussian basis set (UGBS) [E. A number of hierarchical basis sets have been proposed over the last two decades, and they have enabled systematic approaches to assessing and controlling the errors due to incomplete basis Feb 15, 1994 · We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1), quadrupole (α 2), and octopole (α 3) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. To ensure satisfactory coverage of both the L and M shell regions, the exponents of the new d sets were re-optimized. 7. Different basis sets for molecules and solids. View Show abstract Feb 14, 1994 · Calculations of the Hartree-Fock and local-density approximation exchange energies for all atoms with Z<or=18 using the 6-311G** Gaussian-type basis set have been carried out. By Raymond Poirier, Roy Kari, and Imre Csizmadia. BASIS SET DESIGN Augmented Gaussian basis sets were constructed for the elements H–Rn 共except lanthanides兲 by diffuse augmentation of the Karlsruhe def2-SVP, def2 Jan 1, 2011 · The B3LYP functional, 41,42 def2-TZVP basis set, 43,44 and D3BJ dispersion correction [45][46][47] were used for geometry optimization, while the BP86 functional, 48 EPR-III basis set for PI Dec 22, 2003 · The MP2 [72][73][74][75][76] ab initio methodology was applied on the free Mebta molecule with the 6+31+G(d) basis set in EtOH solution (all its complexes in this work were prepared in this to utilize those basis sets which contain augmented functions. 0; Ümit Kaya via LibreTexts) Gaussian basis sets are identified by abbreviations such as N-MPG *. Although a contracted GTO might give a good approximation to an atomic orbital, it lacks any flexibility to expand or shrink in the presence of other atoms in a molecule. [6] [7][8] All-electron Gaussian basis sets for lanthanides include third-order Douglas-Kroll (DK3 The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. J Comput Chem 34:451–459. Guide to Choosing a Basis Set. Jorge, J. Sep 8, 2001 · Highly accurate relativistic Gaussian basis sets are developed for the 103 elements from H (Z=1) to Lr (Z=103). The exponents for the polarization functions (dfgh) are systematically optimized for a correlated wave function (HF+ Atom-centered Gaussian basis sets are most popular in molecular quantum chemistry, 31 where the correlation-consistent basis sets 32 allow systematic convergence to the complete basis set (CBS) limit in correlated calculations. Revised versions of our published pob‐TZVP [Peintinger, M. on contracted Gaussian basis sets such as atomic nat-ural orbital37, correlation-consistent38 and polarization-consistent39,40 basis sets have made high-accuracy quan-tum chemistry calculations practical. Jan 30, 2023 · These sets were obtained by least square fit of the combination of n Gaussian functions to a Slater type orbital of the same type with zeta = 1. The included basis sets will be sufficient for the vast majority of computational needs; however, the need may arise for additional basis functions or further customization, which can be accomplished using the gen and extraBasis keywords. , Amsterdam - Printed in The Netherlands zyxwvutsrqponmlkjihgfed GAUSSIAN BASIS SETS FOR NITROGEN; PROPERTIES OF NH3 RAYM OND A. This particular basis set reproduces remarkably well both the Hartree-Fock and the local-density approximation exchange energies obtained from higher quality Slater-type orbitals. The Atoms Boron Through Neon and Hydrogen | Find, read and cite all the research Jan 30, 2008 · We have confirmed that the magnitudes of BSSE in these numerical basis sets are comparative to or smaller than those in Gaussian basis sets whose sizes are much larger than the corresponding Oct 4, 2010 · The first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides is constructed and the efficiency of the basis sets is demonstrated by computing static polarizabilities of icosahedral fullerenes up to C(720) using hybrid density functional theory. , additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for Mar 3, 2021 · View PDF Abstract: We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. H. e. zk rk ga fc gb aa pl ss wt er