(142) Search Results

From NWChem

Displaying 25 results for: Huub Posts
Jump to: navigation, search

Thread Title Replies Views Last Action Forum
Error in NICS computation - hnd_giaox: geom_tag_to_element failed
Started By : Englebip
4 1226 Jun 25th 3:32 pm
Huub
Running NWChem
Problem about plot of molecular orbital
Started By : Gvtheen
1 1007 Jun 25th 12:57 pm
Huub
Running NWChem
aug-cc-pwcCVTZ basis set for Bromine
Started By : DanielaT
6 2510 Jun 10th 3:15 am
DanielaT
General BSE Topics
compile nwchem-6-3 with openmpi1.6.5 & ifort
Started By : Yury
9 4057 Jun 6th 4:20 pm
Mernst
Compiling NWChem
bsse_energy: rtdb_put of nopen failed
Started By : Hhg
5 1231 Jun 5th 11:30 am
Huub
Running NWChem
How to compile and run NWCHEM 6.3 in parallel mode on MAC OS X?
Started By : Xiongyan21
2 1150 Jun 4th 7:08 am
Huub
Compiling NWChem
Memory error when running Nwchem
Started By : USeifert
4 1324 Jun 1st 11:36 pm
USeifert
Running NWChem
ga_scatter_acc:invalid i/j Error
Started By : Landau
5 1168 May 23rd 1:05 am
Landau
Running NWChem
Unit of DFT energy calculation
Started By : Neo
3 4466 May 22nd 3:56 am
Neo
General Topics
MP2 Gradient ERI Storage
Started By : MSalim
2 1174 May 20th 2:08 pm
Edoapra
NWChem functionality
rtdbget failed, error occured in runtime database
Started By : Aggie2015
5 1402 May 16th 10:51 am
Aggie2015
General Topics
Dalton format
Started By : Tkjaer
3 2760 May 13th 1:16 pm
Huub
General BSE Topics
Geometry optimization of Hydronium ion
Started By : Emh
2 1894 May 12th 1:55 pm
Emh
Running NWChem
onion with DFT and MCSCF failed
Started By : Spataru
5 2778 May 12th 12:59 pm
Tspataru
QMMM
ADZP/DZP basis: missing atom and invalid basis data
Started By : Wirawan0
2 2674 May 9th 1:29 pm
Huub
General BSE Topics
error while running code to dertermine energy between 2 non-bonded atoms
Started By : Neo
2 1221 May 9th 1:52 am
Neo
Running NWChem
naming convention of the tarball
Started By : Marcindulak
5 1556 May 7th 8:52 pm
Huub
Compiling NWChem
TZP basis missing data
Started By : Wirawan0
1 1725 May 5th 2:13 pm
Huub
General BSE Topics
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1149 May 2nd 12:05 am
Logsdail
NWChem functionality
dft calculation yet output with no exchange-correlation energy?!
Started By : Bsmile
4 1235 May 1st 12:03 pm
Bsmile
General Topics
Convergence assumed when restarting with altered bq block
Started By : Twk
7 2277 Apr 30th 8:07 am
Twk
Running NWChem
dft calculation with fractional nuclear charge failed
Started By : Bsmile
3 1332 Apr 29th 9:59 pm
Bsmile
General Topics
how to enhance Mulliken output format --- printing more sig digits?
Started By : Bsmile
2 1144 Apr 29th 8:36 am
Bsmile
General Topics
a new user of nwchem, several issue for help!!
Started By : Bsmile
4 1605 Apr 26th 4:39 pm
Bsmile
Compiling NWChem
task gradient failed
Started By : Satvinder
3 1298 Apr 25th 1:22 pm
Huub
General Topics
Jump to page 1Prev 252345Next 25Last

Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC