Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 18
Submit an article Journal homepage
436
Views
111
CrossRef citations to date
0
Altmetric
Original Articles

Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions

P. L. Barbieri Universidade Federal do Espírito Santo, Vitória, Brasil
,
P. A. Fantin Universidade Federal do Espírito Santo, Vitória, Brasil
&
F. E. Jorge Universidade Federal do Espírito Santo, Vitória, BrasilCorrespondence[email protected]
Pages 2945-2954 | Received 22 Feb 2006, Accepted 05 Jul 2006, Published online: 21 Nov 2006

Citations (111)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (4)

L.S.C. Martins, F.E. Jorge & S.F. Machado. (2015) All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements. Molecular Physics 113:22, pages 3578-3586.
Read now
C.T. Campos & F.E. Jorge. (2013) Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations. Molecular Physics 111:2, pages 167-173.
Read now
C.L. Barros, P.J.P. de Oliveira, F.E. Jorge, A. Canal Neto & M. Campos. (2010) Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties. Molecular Physics 108:15, pages 1965-1972.
Read now
S.F. Machado, G.G. Camiletti, A. Canal Neto, F.E. Jorge & Raquel S. Jorge. (2009) Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties. Molecular Physics 107:16, pages 1713-1727.
Read now

Articles from other publishers (107)

G. R. C. Sampaio, F. E. Jorge & A. Canal Neto. (2024) ZORA Basis Sets of 5 and 6 Zeta Valence Qualities for H-Ar: Application in Calculations of Atomic and Molecular Properties. Brazilian Journal of Physics 54:4.
Crossref
A. Saral, A. Manikandan, Saleem Javed & S. Muthu. (2024) Vibrational spectra, molecular level solvent interaction, stabilization, donor- acceptor energies, thermodynamic, non-covalent interaction and electronic behaviors of 6-Methoxyisoquinoline- anti tubercular agent. Chemical Physics Impact 8, pages 100392.
Crossref
Sławomir Berski & Agnieszka J. Gordon. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 122 151 .
Wafia Hammad, Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Naiyf S. Alharbi & Ghulam Abbas. (2023) Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E – A marine alkaloid with potent liver cancer inhibition. Journal of Molecular Liquids 392, pages 123514.
Crossref
Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Naiyf S. Alharbi & Ghulam Abbas. (2023) Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives. Journal of Molecular Liquids 390, pages 123185.
Crossref
Sheryl Cherian Parakkal, Riya Datta, S. Muthu & Abdulaziz A. Al-Saadi. (2023) Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase. Journal of Molecular Structure 1289, pages 135794.
Crossref
Sheryl Cherian Parakkal, S. Muthu, Riya Datta, Shine Kadaikunnan & Ghulam Abbas. (2023) Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives. Journal of Molecular Liquids 385, pages 122382.
Crossref
Sheryl Cherian Parakkal, Hannah Lalnunfeli, S. Sidan & Riya Datta. (2023) Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation. Computational and Theoretical Chemistry 1225, pages 114163.
Crossref
Larissa P.N.M. Pinto, Giset Y. Sánchez Delgado, Hélio F. Dos Santos & Diego F.S. Paschoal. (2023) Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes. Computational and Theoretical Chemistry 1225, pages 114132.
Crossref
Zachariah J. Berkson, Ran Zhu, Christian Ehinger, Lukas Lätsch, Stefan P. Schmid, Darryl Nater, Stephan Pollitt, Olga V. Safonova, Snædís Björgvinsdóttir, Alexander B. Barnes, Yuriy Román-Leshkov, Gregory A. Price, Glenn J. SunleyChristophe Copéret. (2023) Active Site Descriptors from 95 Mo NMR Signatures of Silica-Supported Mo-Based Olefin Metathesis Catalysts . Journal of the American Chemical Society 145:23, pages 12651-12662.
Crossref
Amanda Marques de Lima, Nilton Ferreira Frazão & Gustavo Fabián Velardez. (2023) DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2). Journal of Molecular Modeling 29:4.
Crossref
François Mairesse, Lorenzo Maschio & Benoît Champagne. (2023) First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals. The Journal of Chemical Physics 158:6.
Crossref
R. Flores-Moreno, J.A. Flores-Ramos, J. Valdez-Ruvalcaba & P.D. Astudillo-Sánchez. 2023. Chemical Reactivity. Chemical Reactivity 433 464 .
Sheryl Cherian Parakkal, Riya Datta, A. Saral, S. Muthu, Ahmad Irfan & A. Jeelani. (2022) Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells. Journal of Molecular Liquids 368, pages 120674.
Crossref
Ekaterina V. Bartashevich, Svetlana E. Mukhitdinova, Iliya V. Klyuev & Vladimir G. Tsirelson. (2022) Can We Merge the Weak and Strong Tetrel Bonds? Electronic Features of Tetrahedral Molecules Interacted with Halide Anions. Molecules 27:17, pages 5411.
Crossref
Taís F. C. B. de Andrade, Hélio F. Dos Santos, Célia Fonseca Guerra & Diego F. S. Paschoal. (2022) Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications. The Journal of Physical Chemistry A 126:32, pages 5434-5448.
Crossref
Aritri Biswas & Bhabani S. Mallik. (2022) Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations. The Journal of Physical Chemistry A 126:31, pages 5134-5147.
Crossref
Diego F. S. Paschoal & Hélio F. Dos Santos. (2022) Intramolecular force field for carboxylate Pt(II)-complexes. Theoretical Chemistry Accounts 141:8.
Crossref
Edem R. Chakalov, Elena Yu. Tupikina, Daniil M. Ivanov, Ekaterina V. Bartashevich & Peter M. Tolstoy. (2022) The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength. Molecules 27:15, pages 4848.
Crossref
Ben Wang, Mikio Ito, Min Gao, Hidenori Noguchi, Kohei Uosaki & Tetsuya Taketsugu. (2022) Identifying Substrate-Dependent Chemical Bonding Nature at Molecule/Metal Interfaces Using Vibrational Sum Frequency Generation Spectroscopy and Theoretical Calculations. The Journal of Physical Chemistry C 126:27, pages 11298-11309.
Crossref
Aritri Biswas & Bhabani S. Mallik. (2022) 2D IR spectra of the intrinsic vibrational probes of ionic liquid from dispersion corrected DFT-MD simulations. Journal of Molecular Liquids 348, pages 118390.
Crossref
Peter Kraus. (2021) Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals. Journal of Chemical Theory and Computation 17:9, pages 5651-5660.
Crossref
J. A. Flores-Ramos, J. Valdez-Ruvalcaba, H. O. González-Ochoa & R. Flores-Moreno. (2021) Electron binding energies from static linear response calculations. Theoretical Chemistry Accounts 140:9.
Crossref
Alejandra Caballero‐Muñoz, José Manuel Guevara‐Vela, Alberto Fernández‐Alarcón, Mónica A. Valentín‐Rodríguez, Marcos Flores‐Álamo, Tomás Rocha‐Rinza, Hugo Torrens & Guillermo Moreno‐Alcántar. (2021) Structural Diversity and Argentophilic Interactions in Small Phosphine Silver(I) Thiolate Clusters. European Journal of Inorganic Chemistry 2021:27, pages 2702-2711.
Crossref
Aritri Biswas & Bhabani S. Mallik. (2021) Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals. The Journal of Physical Chemistry B 125:25, pages 6994-7008.
Crossref
J. Villalobos-Castro, B. A. Zúñiga-Gutiérrez & R. Flores-Moreno. (2021) G0W0 based on time-dependent auxiliary density perturbation theory. Theoretical Chemistry Accounts 140:7.
Crossref
A. Canal Neto, I.B. Ferreira, F.E. Jorge & A.Z. de Oliveira. (2021) All-electron triple zeta basis sets for ZORA calculations: Application in studies of atoms and molecules. Chemical Physics Letters 771, pages 138548.
Crossref
A. J. C. Varandas. (2021) Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?. Physical Chemistry Chemical Physics 23:14, pages 8717-8730.
Crossref
Ettore Fois, Mario Oriani & Gloria Tabacchi. (2021) A post-HF approach to the sunscreen octyl methoxycinnamate. The Journal of Chemical Physics 154:14.
Crossref
Sanaz Babashpour & Hooshang Atabaki. (2021) Unravelling the Origin of the Linear Structures Distortions of the Acetylene Isoelectronic Compounds (Disilyne, Digermyne, and Distannyne). Russian Journal of Physical Chemistry A 95:3, pages 613-622.
Crossref
I. Rabadán & J. D. Gorfinkiel. (2021) Toward a description of electron-induced dissociative excitation in : Investigation of three resonances above the state . Physical Review A 103:3.
Crossref
Fei Wang, Zhongling Lang, Likai Yan, Alessandro Stroppa, Josep M. Poblet & Coen de Graaf. (2021) Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates. APL Materials 9:2.
Crossref
Wojciech Grochala. 2021. The Curious World of Fluorinated Molecules. The Curious World of Fluorinated Molecules 15 57 .
Diego Fernando da Silva Paschoal, Mariana da Silva Gomes, Larissa Pereira Nogueira Machado & Hélio Ferreira Dos Santos. 2021. Basis Sets in Computational Chemistry. Basis Sets in Computational Chemistry 183 214 .
Daniel Claudino & Rodney J. Bartlett. 2021. Basis Sets in Computational Chemistry. Basis Sets in Computational Chemistry 129 155 .
Aritri Biswas, Sathish Dasari & Bhabani S. Mallik. (2020) Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations. The Journal of Physical Chemistry B 124:47, pages 10752-10765.
Crossref
Sławomir J Grabowski. 2020. Understanding Hydrogen Bonds. Understanding Hydrogen Bonds 99 224 .
Yuriy Yu. Rusakov, Irina L. Rusakova, Valentin A. Semenov & Leonid B. Krivdin. (2020) A New Basis Set for the Calculation of 13 C NMR Chemical Shifts within a Non-empirical Correlated Framework . The Journal of Physical Chemistry A 124:36, pages 7322-7330.
Crossref
Teepanis Chachiyo & Hathaithip Chachiyo. (2020) Simple and Accurate Exchange Energy for Density Functional Theory. Molecules 25:15, pages 3485.
Crossref
Ana C. R. Gonçalves, Andressa R. Rettondin, Carolina G. Oliveira, Antonio O. T. Patrocinio, Antonio E. H. Machado, Victor M. Deflon, Ulrich Abram & Pedro I. S. Maia. (2020) Intramolecular C(sp 2 )–C (sp 2 ) bond formation between phenanthroline and β-diketone thiosemicarbazones in Pt II complexes: crystal structures and computational studies . Dalton Transactions 49:28, pages 9564-9567.
Crossref
Lukas Lätsch, Erwin Lam & Christophe Copéret. (2020) Electronegativity and location of anionic ligands drive yttrium NMR for molecular, surface and solid-state structures. Chemical Science 11:26, pages 6724-6735.
Crossref
Ann Orel & Åsa Larson. (2020) Dissociative electron attachment to MgCN. The European Physical Journal D 74:1.
Crossref
Valentin A. Semenov & Leonid B. Krivdin. (2019) DFT computational schemes for 1 H and 13 C NMR chemical shifts of natural products, exemplified by strychnine . Magnetic Resonance in Chemistry 58:1, pages 56-64.
Crossref
Masakazu Nakajima & Yasuki Endo. (2019) Pure rotational spectrum of HCI. Journal of Molecular Spectroscopy 362, pages 25-28.
Crossref
Liancai Xu, Qian-shu Li & R. Bruce King. (2019) Coupling of fluoroborylene ligands in manganese carbonyl chemistry to give a difluorodiborene ligand. New Journal of Chemistry 43:21, pages 8220-8228.
Crossref
Sijia S. Dong, Kevin Benchen Huang, Laura Gagliardi & Donald G. Truhlar. (2019) State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. The Journal of Physical Chemistry A 123:10, pages 2100-2106.
Crossref
A. Z. de Oliveira, I. B. Ferreira, C. T. Campos, F. E. Jorge & P. A. Fantin. (2019) Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides. Journal of Molecular Modeling 25:2.
Crossref
Renato P. Orenha, Giovanni F. Caramori, Alechania Misturini & Sérgio E. Galembeck. (2019) Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight. Journal of Molecular Modeling 25:1.
Crossref
Zoltan Varga, Kelsey A. Parker & Donald G. Truhlar. (2018) Direct diabatization based on nonadiabatic couplings: the N/D method. Physical Chemistry Chemical Physics 20:41, pages 26643-26659.
Crossref
M. Ossiander, J. Riemensberger, S. Neppl, M. Mittermair, M. Schäffer, A. Duensing, M. S. Wagner, R. Heider, M. Wurzer, M. Gerl, M. Schnitzenbaumer, J. V. Barth, F. Libisch, C. Lemell, J. Burgdörfer, P. Feulner & R. Kienberger. (2018) Absolute timing of the photoelectric effect. Nature 561:7723, pages 374-377.
Crossref
Erwin Lam & Christophe Copéret. (2018) Understanding Trends in 27 Al Chemical Shifts and Quadrupolar Coupling Constants in Chloroalkyl Aluminum [AlCl x (Me) 3 −  x ] n  = 1 or 2 Compounds . Helvetica Chimica Acta 101:9.
Crossref
Christina Kaufmann, David Bialas, Matthias Stolte & Frank Würthner. (2018) Discrete π-Stacks of Perylene Bisimide Dyes within Folda-Dimers: Insight into Long- and Short-Range Exciton Coupling. Journal of the American Chemical Society 140:31, pages 9986-9995.
Crossref
A.Z. de Oliveira, C.T. Campos, F.E. Jorge, I.B. Ferreira & P.A. Fantin. (2018) All-electron triple zeta basis sets for the actinides. Computational and Theoretical Chemistry 1135, pages 28-33.
Crossref
Irineo-Pedro Zaragoza, Luis-Antonio Soriano-Agueda, Raymundo Hernández-Esparza, Rubicelia Vargas & Jorge Garza. (2018) Analyzing ZnO clusters through the density-functional theory. Journal of Molecular Modeling 24:7.
Crossref
Jason M. Montgomery & David A. Mazziotti. (2018) Strong Electron Correlation in Nitrogenase Cofactor, FeMoco. The Journal of Physical Chemistry A 122:22, pages 4988-4996.
Crossref
Ilia B. Moroz, Kim Larmier, Wei-Chih Liao & Christophe Copéret. (2018) Discerning γ-Alumina Surface Sites with Nitrogen-15 Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy of Adsorbed Pyridine. The Journal of Physical Chemistry C 122:20, pages 10871-10882.
Crossref
Yujia Zhang, Jiarong Liu, Ling Liu, Xiuhui Zhang, Qian-shu Li & R. Bruce King. (2018) Binuclear Vanadium Dimethylphosphino Carbonyls: Vanadium-Vanadium Multiple Bonds and Four-Electron Donor Carbonyl Groups as Structural Features in Unsaturated Systems. Inorganica Chimica Acta.
Crossref
Yujia Zhang, Huijuan Miao, Ling Liu, Xiuhui Zhang & R. Bruce King. (2017) Binuclear chromium carbonyl complexes of the highly basic small bite bidentate diphosphine bis(dimethylphosphino)methane. Polyhedron 138, pages 194-205.
Crossref
Zhichao Lu, Junbin Han, Otome E. Okoromoba, Naoto Shimizu, Hideki Amii, Cláudio F. Tormena, Gerald B. Hammond & Bo Xu. (2017) Predicting Counterion Effects Using a Gold Affinity Index and a Hydrogen Bonding Basicity Index. Organic Letters 19:21, pages 5848-5851.
Crossref
Erwin Lam, Aleix Comas-Vives & Christophe Copéret. (2017) Role of Coordination Number, Geometry, and Local Disorder on 27 Al NMR Chemical Shifts and Quadrupolar Coupling Constants: Case Study with Aluminosilicates . The Journal of Physical Chemistry C 121:36, pages 19946-19957.
Crossref
Masaichi Saito, Tomoki Akiba, Shunsuke Furukawa, Mao Minoura, Masahiko Hada & Hiroshi Y. Yoshikawa. (2017) Anisotropic Crystals Based on a Main-Group Coordination Polymer with Alignment of Rigid π Skeletons. Organometallics 36:14, pages 2487-2490.
Crossref
Ana C. F. Soares, Mirela M. W. Cabral, Carlos H. G. Martins, Alexsandro E. Ferreira, Pedro A. S. Bergamo, Leonida K. Omosa, Jacob O. Midiwo, Renato L. T. Parreira & Vladimir C. G. Heleno. (2019) Study of Anti-Tuberculosis Activity Behaviour of Natural Kaurane and Trachylobane Diterpenes Compared with Structural Properties Obtained by Theoretical Calculations. Natural Product Communications 12:5, pages 1934578X1701200.
Crossref
Balazs Nagy & Frank Jensen. 2017. Reviews in Computational Chemistry. Reviews in Computational Chemistry 93 149 .
Jan Franz. (2017) Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*. The European Physical Journal D 71:2.
Crossref
Antti Siiskonen & Arri Priimagi. (2017) Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths. Journal of Molecular Modeling 23:2.
Crossref
Jingwen Zhu, Emilie-Laure Zins & Mohammad Esmaïl Alikhani. (2016) Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes. Journal of Molecular Modeling 22:12.
Crossref
Andrej Antušek & Martin Šulka. (2016) Ab initio calculations of NMR shielding of Sc3+, Y3+ and La3+ ions in the water solution and 45Sc, 89Y, 138La and 139La nuclear magnetic dipole moments. Chemical Physics Letters 660, pages 127-131.
Crossref
Libor Kobera, Scott A. Southern, Gyandshwar Kumar Rao, Darrin S. Richeson & David L. Bryce. (2016) New Experimental Insight into the Nature of Metal−Metal Bonds in Digallium Compounds: J Coupling between Quadrupolar Nuclei . Chemistry – A European Journal 22:28, pages 9565-9573.
Crossref
Jan Franz, Kamil Fedus & Grzegorz P. Karwasz. (2016) Do positrons measure atomic and molecular diameters?. The European Physical Journal D 70:7.
Crossref
Emilia Makarewicz, Jan Lundell, Agnieszka J. Gordon & Slawomir Berski. (2016) On the nature of interactions in the F 2 OXe … NCCH 3 complex: Is there the Xe(IV)N bond? . Journal of Computational Chemistry 37:20, pages 1876-1886.
Crossref
Emilia Makarewicz, Jan Lundell, Agnieszka J. Gordon & Slawomir Berski. (2016) The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes. Journal of Molecular Modeling 22:6.
Crossref
Tian Jian, Wan-Lu Li, Ivan A. Popov, Gary V. Lopez, Xin Chen, Alexander I. Boldyrev, Jun Li & Lai-Sheng Wang. (2016) Manganese-centered tubular boron cluster – MnB16−: A new class of transition-metal molecules. The Journal of Chemical Physics 144:15.
Crossref
Laura C. Forfar, Dihao Zeng, Michael Green, John E. McGrady & Christopher A. Russell. (2016) Probing the Structure, Dynamics, and Bonding of Coinage Metal Complexes of White Phosphorus. Chemistry – A European Journal 22:15, pages 5397-5403.
Crossref
Valérian Forquet, Carles Miró Sabaté, Henry Chermette, Guy Jacob, Émilie Labarthe, Henri Delalu & Chaza Darwich. (2016) Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen‐Rich Compounds. Chemistry – An Asian Journal 11:5, pages 730-744.
Crossref
Paweł Szarek, Wojciech Wegner & Wojciech Grochala. (2016) Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain. Journal of Molecular Modeling 22:3.
Crossref
Ling Liu, Xiuhui Zhang, Zesheng Li, Qianshu Li & R. Bruce King. (2016) Binuclear nickel carbonyls with the small bite chelating diphosphine ligands methylaminobis(difluorophosphine) and methylenebis(dimethylphosphine): formation of NiNi double bonds in preference to ligand cleavage. RSC Advances 6:20, pages 16131-16140.
Crossref
Xiuli Feng, Nan Li, Liqiang Lv & R. Bruce King. (2016) Unsaturation in binuclear heterometallic carbonyls: the cyclopentadienyliron manganese carbonyl CpFeMn(CO) n system as a hybrid of the Cp 2 Fe 2 (CO) n and Mn 2 (CO) n systems . New Journal of Chemistry 40:9, pages 7482-7492.
Crossref
Mateus A. Gonçalves, Elaine F.F. da Cunha, Fernando C. Peixoto & Teodorico C. Ramalho. (2015) Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(100) and [MnH3buea(OH)]2−: Toward new MRI probes. Computational and Theoretical Chemistry 1069, pages 96-104.
Crossref
A. Antušek & F. Holka. (2015) Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of 27Al, 69Ga, 71Ga, 113In, and 115In nuclei. The Journal of Chemical Physics 143:7.
Crossref
Owen M. Williams, Alan H. Cowley & Michael J. Rose. (2015) Structural and electronic characterization of multi-electron reduced naphthalene (BIAN) cobaloximes. Dalton Transactions 44:29, pages 13017-13029.
Crossref
S. Miyabe & P. Bucksbaum. (2015) Transient Impulsive Electronic Raman Redistribution. Physical Review Letters 114:14.
Crossref
Matias R. Fagiani, L. Liu Zeonjuk, Tim K. Esser, Detlef Gabel, Thomas Heine, Knut R. Asmis & Jonas Warneke. (2015) Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study. Chemical Physics Letters 625, pages 48-52.
Crossref
Frank Jensen. (2014) Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. Journal of Chemical Theory and Computation 11:1, pages 132-138.
Crossref
Frank Jensen. (2014) Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets. Journal of Chemical Theory and Computation 10:3, pages 1074-1085.
Crossref
Teobald Kupka, Michał Stachów, Jakub Kaminsky & Stephan P. A. Sauer. (2013) Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations. Magnetic Resonance in Chemistry 51:8, pages 482-489.
Crossref
L.S.C. Martins, F.A.L. de Souza, G.A. Ceolin, F.E. Jorge, R.C. de Berrêdo & C.T. Campos. (2013) Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties. Computational and Theoretical Chemistry 1013, pages 62-69.
Crossref
Frank Jensen. (2012) Atomic orbital basis sets. WIREs Computational Molecular Science 3:3, pages 273-295.
Crossref
G. A. Ceolin, R. C. de Berrêdo & F. E. Jorge. (2013) Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations. Theoretical Chemistry Accounts 132:3.
Crossref
P.J.P. de Oliveira, M.S. Gomes & J.M. Pires. (2012) Core–valence Gaussian basis sets of double and triple zeta quality for Li to Ar. Applications in calculations of indirect nuclear spin–spin coupling constants. Chemical Physics Letters 546, pages 153-158.
Crossref
Cesar T. Campos, Francisco E. Jorge & Júlia M. A. Alves. (2012) XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations. Journal of Molecular Modeling 18:9, pages 4081-4088.
Crossref
Kirk A. Peterson. 2012. Encyclopedia of Inorganic and Bioinorganic Chemistry. Encyclopedia of Inorganic and Bioinorganic Chemistry.
C.T. Campos, G.A. Ceolin, A. Canal Neto, F.E. Jorge & F.N.N. Pansini. (2011) Gaussian basis set of sextuple zeta quality for hydrogen through argon. Chemical Physics Letters 516:4-6, pages 125-130.
Crossref
Teobald Kupka, Michał Stachów, Marzena Nieradka, Jakub Kaminsky, Tadeusz Pluta & Stephan P. A. Sauer. (2011) From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations. Magnetic Resonance in Chemistry 49:5, pages 231-236.
Crossref
Teobald Kupka, Michał Stachów, Marzena Nieradka, Jakub Kaminsky & Tadeusz Pluta. (2010) Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules. Journal of Chemical Theory and Computation 6:5, pages 1580-1589.
Crossref
Teobald Kupka. (2009) H 2 O, H 2 , HF, F 2 and F 2 O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐ n and BHandH/XZP Kohn–Sham limits . Magnetic Resonance in Chemistry 47:11, pages 959-970.
Crossref
G.G. Camiletti, A. Canal Neto, F.E. Jorge & S.F. Machado. (2009) Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties. Journal of Molecular Structure: THEOCHEM 910:1-3, pages 122-125.
Crossref
Teobald Kupka. (2009) Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin–spin coupling constants (SSCC) using polarization‐consistent and XZP basis sets and B3LYP and BHandH density functionals. Magnetic Resonance in Chemistry 47:8, pages 674-683.
Crossref
Priscilla M. Arruda, A. Canal Neto & F. E. Jorge. (2009) Some considerations about Gaussian basis sets for electric property calculations. International Journal of Quantum Chemistry 109:6, pages 1189-1199.
Crossref
F. E. Jorge, A. Canal Neto, G. G. Camiletti & S. F. Machado. (2009) Contracted Gaussian basis sets for Douglas–Kroll–Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties. The Journal of Chemical Physics 130:6.
Crossref
C. T. Campos & F. E. Jorge. (2008) Basis set convergence of electric properties in HF and DFT calculations of nucleic acid bases. International Journal of Quantum Chemistry 109:2, pages 285-293.
Crossref
G. G. Camiletti, S. F. Machado & F. E. Jorge. (2008) Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties. Journal of Computational Chemistry 29:14, pages 2434-2444.
Crossref
S.G. Andrade, Luísa C.S. Gonçalves & F.E. Jorge. (2008) Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies. Journal of Molecular Structure: THEOCHEM 864:1-3, pages 20-25.
Crossref
P.J.P. de Oliveira & F.E. Jorge. (2008) Augmented Gaussian basis set of quintuple zeta valence quality for H and from Li to Ar: Applications in DFT calculations of molecular electric properties. Chemical Physics Letters 463:1-3, pages 235-239.
Crossref
P J P de Oliveira & F E Jorge. (2008) Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations. Journal of Physics B: Atomic, Molecular and Optical Physics 41:14, pages 145101.
Crossref
P.A. Fantin, P.L. Barbieri, A. Canal Neto & F.E. Jorge. (2007) Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability. Journal of Molecular Structure: THEOCHEM 810:1-3, pages 103-111.
Crossref
F.E. Jorge, P.S. Sagrillo & A.R. de Oliveira. (2006) Gaussian basis sets of 5 zeta valence quality for correlated wave functions. Chemical Physics Letters 432:4-6, pages 558-563.
Crossref
Kirk A. Peterson. 2005. Encyclopedia of Inorganic Chemistry. Encyclopedia of Inorganic Chemistry.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.