Quantum chemistry in parallel with PQS

This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package. The program was first released in 1998 and evolved from the TEXAS program package developed by Pulay and coworkers in the late 1970s. PQS was...

Ausführliche Beschreibung

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 30(2009), 2 vom: 30. Jan., Seite 317-35
1. Verfasser: Baker, Jon (VerfasserIn)
Weitere Verfasser: Wolinski, Krzystof, Malagoli, Massimo, Kinghorn, Don, Wolinski, Pawel, Magyarfalvi, Gábor, Saebo, Svein, Janowski, Tomasz, Pulay, Peter
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2009
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
LEADER 01000naa a22002652 4500
001 NLM180792792
003 DE-627
005 20231223160110.0
007 cr uuu---uuuuu
008 231223s2009 xx |||||o 00| ||eng c
024 7 |a 10.1002/jcc.21052  |2 doi 
028 5 2 |a pubmed24n0603.xml 
035 |a (DE-627)NLM180792792 
035 |a (NLM)18615419 
040 |a DE-627  |b ger  |c DE-627  |e rakwb 
041 |a eng 
100 1 |a Baker, Jon  |e verfasserin  |4 aut 
245 1 0 |a Quantum chemistry in parallel with PQS 
264 1 |c 2009 
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 Completed 14.08.2015 
500 |a Date Revised 13.06.2015 
500 |a published: Print 
500 |a Citation Status PubMed-not-MEDLINE 
520 |a This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package. The program was first released in 1998 and evolved from the TEXAS program package developed by Pulay and coworkers in the late 1970s. PQS was designed from the start to run on Linux-based clusters (which at the time were just becoming popular) with all major functionality being (a) fully parallel; and (b) capable of carrying out calculations on large-by ab initio standards-molecules, our initial aim being at least 100 atoms and 1000 basis functions with only modest memory requirements. With modern hardware and recent algorithmic developments, full accuracy, high-level calculations (DFT, MP2, CI, and Coupled-Cluster) can be performed on systems with up to several thousand basis functions on small (4-32 node) Linux clusters. We have also developed a graphical user interface with a model builder, job input preparation, parallel job submission, and post-job visualization and display 
650 4 |a Journal Article 
700 1 |a Wolinski, Krzystof  |e verfasserin  |4 aut 
700 1 |a Malagoli, Massimo  |e verfasserin  |4 aut 
700 1 |a Kinghorn, Don  |e verfasserin  |4 aut 
700 1 |a Wolinski, Pawel  |e verfasserin  |4 aut 
700 1 |a Magyarfalvi, Gábor  |e verfasserin  |4 aut 
700 1 |a Saebo, Svein  |e verfasserin  |4 aut 
700 1 |a Janowski, Tomasz  |e verfasserin  |4 aut 
700 1 |a Pulay, Peter  |e verfasserin  |4 aut 
773 0 8 |i Enthalten in  |t Journal of computational chemistry  |d 1984  |g 30(2009), 2 vom: 30. Jan., Seite 317-35  |w (DE-627)NLM098138448  |x 1096-987X  |7 nnns 
773 1 8 |g volume:30  |g year:2009  |g number:2  |g day:30  |g month:01  |g pages:317-35 
856 4 0 |u http://dx.doi.org/10.1002/jcc.21052  |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 30  |j 2009  |e 2  |b 30  |c 01  |h 317-35