|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM295607823 |
| 003 |
DE-627 |
| 005 |
20250225040523.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2019 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.25832
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0985.xml
|
| 035 |
|
|
|a (DE-627)NLM295607823
|
| 035 |
|
|
|a (NLM)30938847
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Delcey, Mickael G
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
|
| 264 |
|
1 |
|c 2019
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 20.11.2019
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2019 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Electronically excited states play important roles in many chemical reactions and spectroscopic techniques. In quantum chemistry, a common technique to solve excited states is the multiroot Davidson algorithm, but it is not designed for processes like X-ray spectroscopy that involves hundreds of highly excited states. We show how the use of a restricted active space wavefunction together with a projection operator to remove low-lying electronic states offers an efficient way to reach single and double-core-hole states. Additionally, several improvements to the stability and efficiency of the configuration interaction (CI) algorithm for a large number of states are suggested. When applied to a series of transition metal complexes the new CI algorithm does not only resolve divergence issues but also leads to typical reduction in computational time by 70%, with the largest savings for small molecules and large active spaces. Together, the projection operator and the improved CI algorithm now make it possible to simulate a wide range of single- and two-photon spectroscopies. © 2019 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a X-ray spectroscopy
|
| 650 |
|
4 |
|a computational cost
|
| 650 |
|
4 |
|a configuration interaction
|
| 650 |
|
4 |
|a excited states
|
| 650 |
|
4 |
|a multiconfigurational wavefunction
|
| 700 |
1 |
|
|a Sørensen, Lasse Kragh
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Vacher, Morgane
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Couto, Rafael C
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Lundberg, Marcus
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 19 vom: 15. Juli, Seite 1789-1799
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:40
|g year:2019
|g number:19
|g day:15
|g month:07
|g pages:1789-1799
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.25832
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 40
|j 2019
|e 19
|b 15
|c 07
|h 1789-1799
|