Dynamically weighted multiconfiguration self-consistent field : multistate calculations for F+H2O-->HF+OH reaction paths
(c) 2004 American Institute of Physics.
A novel method of dynamically adjusted weighting factors in state-averaged multiconfiguration self-consistent-field calculations (SA-MCSCF) is described that is applicable to systems of arbitrary dimensionality. The proposed dynamically weighted approach automatically weights the relevant electronic states in each region of the potential energy surface, smoothly adjusting between these regions with an energy dependent functional. This method is tested on the F(2P)+H2O-->HF+OH(2Pi) reaction, which otherwise proves challenging to describe with traditional SA-MCSCF methods due to (i) different asymptotic degeneracies of reactant (threefold) and product (twofold) channels, and (ii) presence of low-lying charge transfer configurations near the transition state region. The smoothly varying wave functions obtained by dynamically weighted multiconfigurational self-consistent field represent excellent reference states for high-level multireference configuration interaction calculations and offer an ideal starting point for construction of multiple state potential energy surfaces.
| Medienart: |
Artikel |
|---|
| Erscheinungsjahr: |
2004 |
|---|---|
| Erschienen: |
2004 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:120 |
|---|---|
| Enthalten in: |
The Journal of chemical physics - 120(2004), 16 vom: 22. Apr., Seite 7281-9 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Deskevich, Michael P [VerfasserIn] |
|---|
| Themen: |
|---|
| Anmerkungen: |
Date Completed 07.07.2006 Date Revised 25.10.2006 published: Print Citation Status PubMed-not-MEDLINE |
|---|
| Förderinstitution / Projekttitel: |
|
|---|
| PPN (Katalog-ID): |
NLM149508387 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM149508387 | ||
| 003 | DE-627 | ||
| 005 | 20231223051853.0 | ||
| 007 | tu | ||
| 008 | 231223s2004 xx ||||| 00| ||eng c | ||
| 028 | 5 | 2 | |a pubmed24n0498.xml |
| 035 | |a (DE-627)NLM149508387 | ||
| 035 | |a (NLM)15267637 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Deskevich, Michael P |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Dynamically weighted multiconfiguration self-consistent field |b multistate calculations for F+H2O-->HF+OH reaction paths |
| 264 | 1 | |c 2004 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ohne Hilfsmittel zu benutzen |b n |2 rdamedia | ||
| 338 | |a Band |b nc |2 rdacarrier | ||
| 500 | |a Date Completed 07.07.2006 | ||
| 500 | |a Date Revised 25.10.2006 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a (c) 2004 American Institute of Physics | ||
| 520 | |a A novel method of dynamically adjusted weighting factors in state-averaged multiconfiguration self-consistent-field calculations (SA-MCSCF) is described that is applicable to systems of arbitrary dimensionality. The proposed dynamically weighted approach automatically weights the relevant electronic states in each region of the potential energy surface, smoothly adjusting between these regions with an energy dependent functional. This method is tested on the F(2P)+H2O-->HF+OH(2Pi) reaction, which otherwise proves challenging to describe with traditional SA-MCSCF methods due to (i) different asymptotic degeneracies of reactant (threefold) and product (twofold) channels, and (ii) presence of low-lying charge transfer configurations near the transition state region. The smoothly varying wave functions obtained by dynamically weighted multiconfigurational self-consistent field represent excellent reference states for high-level multireference configuration interaction calculations and offer an ideal starting point for construction of multiple state potential energy surfaces | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Nesbitt, David J |e verfasserin |4 aut | |
| 700 | 1 | |a Werner, Hans-Joachim |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The Journal of chemical physics |d 1963 |g 120(2004), 16 vom: 22. Apr., Seite 7281-9 |w (DE-627)NLM042699096 |x 1089-7690 |7 nnns |
| 773 | 1 | 8 | |g volume:120 |g year:2004 |g number:16 |g day:22 |g month:04 |g pages:7281-9 |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 120 |j 2004 |e 16 |b 22 |c 04 |h 7281-9 | ||