Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order
The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell syste...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
25 September 2024
|
| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2024, Volume: 128, Issue: 40, Pages: 8795-8802 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c04435 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpca.4c04435
|
| Author Notes: | Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1918704104 | ||
| 003 | DE-627 | ||
| 005 | 20250716234324.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 250227s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/acs.jpca.4c04435 |2 doi | |
| 035 | |a (DE-627)1918704104 | ||
| 035 | |a (DE-599)KXP1918704104 | ||
| 035 | |a (OCoLC)1528019818 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 27 |2 sdnb | ||
| 100 | 1 | |a Rehn, Dirk R. |e VerfasserIn |0 (DE-588)1081522836 |0 (DE-627)846234025 |0 (DE-576)454487649 |4 aut | |
| 245 | 1 | 0 | |a Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order |c Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw |
| 246 | 1 | |i Titel des übergeordneten Special issue |a Rodney J. Bartlett Festschrift | |
| 264 | 1 | |c 25 September 2024 | |
| 300 | |a 8 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 27.02.2025 | ||
| 520 | |a The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell systems are calculated. In addition, we investigated the performance of IP/EA-ADC methods for the calculation of adiabatic ionization potentials and electron affinities for medium-sized organic molecules. | ||
| 700 | 1 | |a Fink, Andreas |d 1995- |e VerfasserIn |0 (DE-588)1340527723 |0 (DE-627)1900544652 |4 aut | |
| 700 | 1 | |a Dempwolff, Adrian |e VerfasserIn |0 (DE-588)119179024X |0 (DE-627)1670258432 |4 aut | |
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of physical chemistry. A, Molecules, clusters, and aerosols |d Washington, DC : American Chemical Society, 1997 |g 128(2024), 40, special issue, Seite 8795-8802 |h Online-Ressource |w (DE-627)320450902 |w (DE-600)2006031-2 |w (DE-576)090888995 |x 1520-5215 |7 nnas |a Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order |
| 773 | 1 | 8 | |g volume:128 |g year:2024 |g number:40 |g supplement:special issue |g pages:8795-8802 |g extent:8 |a Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order |
| 856 | 4 | 0 | |u https://doi.org/10.1021/acs.jpca.4c04435 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20250227 | ||
| 993 | |a Article | ||
| 994 | |a 2024 | ||
| 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 4 |y j | ||
| 998 | |g 119179024X |a Dempwolff, Adrian |m 119179024X:Dempwolff, Adrian |d 700000 |d 708000 |e 700000PD119179024X |e 708000PD119179024X |k 0/700000/ |k 1/700000/708000/ |p 3 | ||
| 998 | |g 1081522836 |a Rehn, Dirk R. |m 1081522836:Rehn, Dirk R. |d 700000 |d 708000 |e 700000PR1081522836 |e 708000PR1081522836 |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1918704104 |e 4674074266 | ||
| BIB | |a Y | ||
| SER | |a newspaper | ||
| JSO | |a {"name":{"displayForm":["Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw"]},"id":{"eki":["1918704104"],"doi":["10.1021/acs.jpca.4c04435"]},"recId":"1918704104","title":[{"title_sort":"Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order","title":"Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order"}],"titleAlt":[{"title":"Rodney J. Bartlett Festschrift"}],"type":{"bibl":"article-newspaper","media":"Online-Ressource"},"person":[{"role":"aut","family":"Rehn","roleDisplay":"VerfasserIn","display":"Rehn, Dirk R.","given":"Dirk R."},{"roleDisplay":"VerfasserIn","display":"Fink, Andreas","given":"Andreas","family":"Fink","role":"aut"},{"family":"Dempwolff","roleDisplay":"VerfasserIn","display":"Dempwolff, Adrian","given":"Adrian","role":"aut"},{"role":"aut","family":"Dreuw","display":"Dreuw, Andreas","roleDisplay":"VerfasserIn","given":"Andreas"}],"origin":[{"dateIssuedDisp":"25 September 2024","dateIssuedKey":"2024"}],"language":["eng"],"note":["Gesehen am 27.02.2025"],"physDesc":[{"extent":"8 S."}],"relHost":[{"origin":[{"dateIssuedKey":"1997","dateIssuedDisp":"1997-","publisherPlace":"Washington, DC","publisher":"American Chemical Society"}],"note":["Gesehen am 20.6.2025"],"physDesc":[{"extent":"Online-Ressource"}],"disp":"Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third orderThe journal of physical chemistry. A, Molecules, clusters, and aerosols","language":["eng"],"id":{"eki":["320450902"],"zdb":["2006031-2"],"issn":["1520-5215"]},"recId":"320450902","pubHistory":["101.1997 -"],"name":{"displayForm":["publ. weekly by the American Chemical Society"]},"type":{"media":"Online-Ressource","bibl":"newspaper"},"part":{"year":"2024","pages":"8795-8802","issue":"40","volume":"128","extent":"8","text":"128(2024), 40, special issue, Seite 8795-8802"},"titleAlt":[{"title":"The journal of physical chemistry <Washington, DC> / A"},{"title":"Molecules, spectroscopy, kinetics, environment & general theory"}],"title":[{"title":"The journal of physical chemistry","partname":"Molecules, clusters, and aerosols","subtitle":"a journal of the American Chemical Society","title_sort":"journal of physical chemistry"}]}]} | ||
| SRT | |a REHNDIRKRFANALYTICAL2520 | ||