Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

Literature Information

Publication Date 2020-11-06
DOI 10.1039/D0CP05229A
Impact Factor 3.676
Authors

Masaya Hagai, Xiao-Gen Xiong


View Original

Abstract

A recently introduced framework incorporating the Projector Augmented Wave method and Gauss-type function (GTF-PAW) [X.-G. Xiong and T. Yanai, J. Chem. Theory Comput., 2017, 13, 3236–3249] opens alternative possibilities for performing low-cost molecular computational chemistry calculations. In this work, we present our first attempt to expand the applicability of this method by developing a family of compact general contracted polarization consistent basis sets (PAW-Ln) as an optimized GTF basis in combination with PAW. The results show that PAW-Ln, despite having small numbers of primitives, can provide not only better performance than effective core potential (ECP) but also good accuracy and desirable systematic convergence compared to larger all-electron basis sets. This demonstrates that GTF-PAW using the PAW-Ln basis sets could be a better alternative to both conventional all-electron- and ECP-based approaches for routine DFT calculations.

Related Literature

Zwitterionicphosphorylcholine as a better ligand for stabilizing large biocompatible gold nanoparticles

Qiao Jin, Jian-Ping Xu, Jian Ji, Jia-Cong Shen

2008-04-22 Communication

DOI: 10.1039/B801959B

Exploiting domino enyne metathesismechanisms for skeletal diversity generation‡

Richard J. Spandl, Hèléne Rudyk, David R. Spring

2008-06-03 Communication

DOI: 10.1039/B807278G

Csp3–F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions

Ainara Nova, Gregori Ujaque, Pilar González-Duarte, Agustí Lledós

2008-04-29 Communication

DOI: 10.1039/B801889H

Room temperature fabrication of porous ZnO photoelectrodes for flexible dye-sensitized solar cells

Xizhe Liu, Yanhong Luo, Hong Li, Yuzun Fan, Zhexun Yu, Yuan Lin, Liquan Chen, Qingbo Meng

2007-04-30 Communication

DOI: 10.1039/B700472A

Templated fabrication of sub-100 nm periodic nanostructures

Chih-Hung Sun, Wei-Lun Min, Peng Jiang

2008-05-07 Communication

DOI: 10.1039/B804182B

O-Dihaloarenes as aryne precursors for nickel-catalyzed [2 + 2 + 2] cycloaddition with alkynes and nitriles

Jen-Chieh Hsieh, Chien-Hong Cheng

2008-05-06 Communication

DOI: 10.1039/B801870G

Simple linear asymmetrical complexes of silver(i): NC–Ag–NH3 and Br–Ag–NH3

Ann M. Chippindale, Laura E. Head, Simon J. Hibble

2008-05-14 Communication

DOI: 10.1039/B803500H

Contents

Front/Back Matter

DOI: 10.1039/B709569B

Substrate mediated reduction of copper-amyloid-β complex in Alzheimer’s disease

Victor A. Streltsov, Joseph N. Varghese

2008-05-14 Communication

DOI: 10.1039/B803911A

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.