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Displaying 25 results for: Mernst Posts
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Thread Title Replies Views Last Action Forum
'noautoz'
Started By : Tatireddy
4 2988 Oct 22nd 9:57 am
Edoapra
Running NWChem
A request for help1 2
Started By : Jason York
19 6543 Apr 16th 4:50 pm
4rhanes
Compiling NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 13950 Sep 21st 3:36 pm
Jhammond
Compiling NWChem
Simple scf optimization with simple basis set
Started By : 4rhanes
1 1121 Jan 15th 4:54 pm
Mernst
Running NWChem
implementation of 1e- and 2e-integrals
Started By : Masoud
1 1941 Jan 13th 2:56 pm
Mernst
Feedback
This error has not yet been assigned to a category
Started By : S.Nasiri
3 2134 Jan 4th 11:05 am
Giaccai
General Topics
Wall time vs CPU time
Started By : Frank.ramirez
8 2052 Dec 10th 10:17 am
Frank.ramirez
General Topics
Web services and/or database access
Started By : Avirshup
2 1300 Dec 8th 1:37 pm
Avirshup
General BSE Topics
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 7368 Dec 5th 8:28 pm
Xiongyan21
Running NWChem
many TCE methods broken with 2eorb
Started By : Mernst
4 1953 Dec 3rd 6:44 am
Jhammond
Running NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 10940 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
Running NWChem on 2 nodes takes more time than a single node
Started By : Extremis
5 2603 Nov 10th 8:58 am
Extremis
Running NWChem
NWChem 6.6beta test
Started By : KAZat
3 1417 Oct 19th 12:28 am
KAZat
Running NWChem
Beta version of NWChem 6.6 available for download
Started By : Edoapra
4 3305 Oct 9th 7:12 pm
Edoapra
Feedback
Possible error in TDDFT Gradient
Started By : Tristhaus
6 2840 Aug 11th 10:03 am
Niri
Feedback
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2830 Jul 15th 9:28 pm
Vladimir
NWChem functionality
armci undefined symbols building 6.5 on OS X 10.10.2
Started By : Mernst
3 2081 Jul 15th 5:55 pm
Mernst
Compiling NWChem
Hardware recommendation
Started By : Extremis
4 2060 Jul 14th 4:50 pm
Jhammond
Running NWChem
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 3125 Jul 14th 12:16 pm
Drhaney
NWChem functionality
Error related to the specified geometry
Started By : Gayverjr
2 1436 Jul 10th 9:25 am
Gayverjr
Running NWChem
linear response TDDFT calculations
Started By : Ph1130835
10 3146 Jul 2nd 5:01 am
Ph1130835
General Topics
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 2407 Jul 1st 12:02 am
Tatireddy
Running NWChem
CCSD(T) createfile: failed ga_create size=*********
Started By : Gncs
3 2093 Jun 24th 12:11 am
Gncs
Running NWChem
6-311G basis set for transition metals
Started By : Mark
3 3392 Jun 17th 12:20 pm
Mernst
General BSE Topics
scf energy error
Started By : Aniruddha
2 1403 Jun 11th 5:30 pm
Aniruddha
General Topics
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