|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM146811070 |
| 003 |
DE-627 |
| 005 |
20250205094519.0 |
| 007 |
tu |
| 008 |
231223s2004 xx ||||| 00| ||eng c |
| 028 |
5 |
2 |
|a pubmed25n0490.xml
|
| 035 |
|
|
|a (DE-627)NLM146811070
|
| 035 |
|
|
|a (NLM)14978710
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Wang, Fan
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Numerical examination of performance of some exchange-correlation functionals for molecules containing heavy elements
|
| 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 27.04.2004
|
| 500 |
|
|
|a Date Revised 23.02.2004
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 669-677, 2004
|
| 520 |
|
|
|a The performance of 17 exchange-correlation functionals for molecules containing heavy elements are numerically examined through four-component relativistic density DFT calculations. The examined functionals show the similar accuracy as they do for the molecules containing light elements only except for bond lengths. LDA and OP86 produce good results for bond lengths and frequencies but bad bond energies. Different functionals do not show much different performance for bond energies except LDA. BP86 and GP86 produce results with average accuracy while LYP does not perform well. Although encouraging results are obtained with functional B97GGA-1, other heavily parameterized and meta-GGA functionals do not produce impressive results
|
| 650 |
|
4 |
|a Journal Article
|
| 700 |
1 |
|
|a Li, Lemin
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 5 vom: 15. Apr., Seite 669-77
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:25
|g year:2004
|g number:5
|g day:15
|g month:04
|g pages:669-77
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 25
|j 2004
|e 5
|b 15
|c 04
|h 669-77
|