Toward quantum-chemical method development for arbitrary basis functions
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a basis-function-independent self-consistent field scheme. Versatile interfa...
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
27 August 2018
|
| In: |
The journal of chemical physics
Year: 2018, Jahrgang: 149, Heft: 8, Pages: 084106 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5044765 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1063/1.5044765 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.5044765 
|
| Verfasserangaben: | Michael F. Herbst, Andreas Dreuw, James Emil Avery |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1685935745 | ||
| 003 | DE-627 | ||
| 005 | 20220817193854.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 191218s2018 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.5044765 |2 doi | |
| 035 | |a (DE-627)1685935745 | ||
| 035 | |a (DE-599)KXP1685935745 | ||
| 035 | |a (OCoLC)1341286644 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Herbst, Michael F. |e VerfasserIn |0 (DE-588)1163228311 |0 (DE-627)1027444873 |0 (DE-576)507837622 |4 aut | |
| 245 | 1 | 0 | |a Toward quantum-chemical method development for arbitrary basis functions |c Michael F. Herbst, Andreas Dreuw, James Emil Avery |
| 264 | 1 | |c 27 August 2018 | |
| 300 | |a 15 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Published online 27 August 2018 | ||
| 500 | |a Gesehen am 18.12.2019 | ||
| 520 | |a We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a basis-function-independent self-consistent field scheme. Versatile interfaces, making use of open standards like python, mediate the integration of molsturm with existing third-party packages. In this way, both rapid extension of the present set of methods for electronic structure calculations as well as adding new basis function types can be readily achieved. This makes molsturm well-suitable for testing novel approaches for discretising the electronic wave function and allows comparing them to existing methods using the same software stack. This is illustrated by two examples, an implementation of coupled-cluster doubles as well as a gradient-free geometry optimisation, where in both cases, arbitrary basis functions could be used. molsturm is open-sourced and can be obtained from http://molsturm.org. | ||
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 700 | 1 | |a Avery, James Emil |d 1979- |e VerfasserIn |0 (DE-588)1019348046 |0 (DE-627)690863462 |0 (DE-576)357842049 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 149(2018,8) Artikel-Nummer 084106, 15 Seiten |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Toward quantum-chemical method development for arbitrary basis functions |
| 773 | 1 | 8 | |g volume:149 |g year:2018 |g number:8 |g pages:084106 |g extent:15 |a Toward quantum-chemical method development for arbitrary basis functions |
| 856 | 4 | 0 | |u https://doi.org/10.1063/1.5044765 |x Verlag |x Resolving-System |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/1.5044765 |x Verlag |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20191218 | ||
| 993 | |a Article | ||
| 994 | |a 2018 | ||
| 998 | |g 1060214598 |a Dreuw, Andreas |m 1060214598:Dreuw, Andreas |d 700000 |d 708000 |e 700000PD1060214598 |e 708000PD1060214598 |k 0/700000/ |k 1/700000/708000/ |p 2 | ||
| 998 | |g 1163228311 |a Herbst, Michael F. |m 1163228311:Herbst, Michael F. |d 700000 |d 741000 |d 741030 |e 700000PH1163228311 |e 741000PH1163228311 |e 741030PH1163228311 |k 0/700000/ |k 1/700000/741000/ |k 2/700000/741000/741030/ |p 1 |x j | ||
| 999 | |a KXP-PPN1685935745 |e 356667950X | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"origin":[{"dateIssuedKey":"2018","dateIssuedDisp":"27 August 2018"}],"relHost":[{"origin":[{"dateIssuedKey":"1933","publisherPlace":"Melville, NY","publisher":"American Institute of Physics","dateIssuedDisp":"1933-"}],"title":[{"title_sort":"journal of chemical physics","title":"The journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry"}],"id":{"zdb":["1473050-9"],"eki":["268760675"],"issn":["1089-7690"]},"physDesc":[{"extent":"Online-Ressource"}],"recId":"268760675","name":{"displayForm":["American Institute of Physics"]},"disp":"Toward quantum-chemical method development for arbitrary basis functionsThe journal of chemical physics","type":{"media":"Online-Ressource","bibl":"periodical"},"note":["Gesehen am 16.06.2023"],"pubHistory":["1.1933 -"],"language":["eng"],"part":{"text":"149(2018,8) Artikel-Nummer 084106, 15 Seiten","pages":"084106","extent":"15","issue":"8","volume":"149","year":"2018"}}],"id":{"doi":["10.1063/1.5044765"],"eki":["1685935745"]},"physDesc":[{"extent":"15 S."}],"title":[{"title_sort":"Toward quantum-chemical method development for arbitrary basis functions","title":"Toward quantum-chemical method development for arbitrary basis functions"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"note":["Published online 27 August 2018","Gesehen am 18.12.2019"],"recId":"1685935745","person":[{"role":"aut","family":"Herbst","given":"Michael F.","display":"Herbst, Michael F."},{"family":"Dreuw","role":"aut","display":"Dreuw, Andreas","given":"Andreas"},{"role":"aut","family":"Avery","display":"Avery, James Emil","given":"James Emil"}],"language":["eng"],"name":{"displayForm":["Michael F. Herbst, Andreas Dreuw, James Emil Avery"]}} | ||
| SRT | |a HERBSTMICHTOWARDQUAN2720 | ||