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Error in NICS computation - hnd_giaox: geom_tag_to_element failed
Started By : Englebip
4 1188 Jun 25th 4:32 pm
Huub
Running NWChem
Problem about plot of molecular orbital
Started By : Gvtheen
1 964 Jun 25th 1:57 pm
Huub
Running NWChem
aug-cc-pwcCVTZ basis set for Bromine
Started By : DanielaT
6 2458 Jun 10th 4:15 am
DanielaT
General BSE Topics
compile nwchem-6-3 with openmpi1.6.5 & ifort
Started By : Yury
9 3933 Jun 6th 5:20 pm
Mernst
Compiling NWChem
bsse_energy: rtdb_put of nopen failed
Started By : Hhg
5 1169 Jun 5th 12:30 pm
Huub
Running NWChem
How to compile and run NWCHEM 6.3 in parallel mode on MAC OS X?
Started By : Xiongyan21
2 1116 Jun 4th 8:08 am
Huub
Compiling NWChem
Memory error when running Nwchem
Started By : USeifert
4 1275 Jun 2nd 12:36 am
USeifert
Running NWChem
ga_scatter_acc:invalid i/j Error
Started By : Landau
5 1142 May 23rd 2:05 am
Landau
Running NWChem
Unit of DFT energy calculation
Started By : Neo
3 4294 May 22nd 4:56 am
Neo
General Topics
MP2 Gradient ERI Storage
Started By : MSalim
2 1144 May 20th 3:08 pm
Edoapra
NWChem functionality
rtdbget failed, error occured in runtime database
Started By : Aggie2015
5 1355 May 16th 11:51 am
Aggie2015
General Topics
Dalton format
Started By : Tkjaer
3 2708 May 13th 2:16 pm
Huub
General BSE Topics
Geometry optimization of Hydronium ion
Started By : Emh
2 1848 May 12th 2:55 pm
Emh
Running NWChem
onion with DFT and MCSCF failed
Started By : Spataru
5 2722 May 12th 1:59 pm
Tspataru
QMMM
ADZP/DZP basis: missing atom and invalid basis data
Started By : Wirawan0
2 2629 May 9th 2:29 pm
Huub
General BSE Topics
error while running code to dertermine energy between 2 non-bonded atoms
Started By : Neo
2 1166 May 9th 2:52 am
Neo
Running NWChem
naming convention of the tarball
Started By : Marcindulak
5 1531 May 7th 9:52 pm
Huub
Compiling NWChem
TZP basis missing data
Started By : Wirawan0
1 1673 May 5th 3:13 pm
Huub
General BSE Topics
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1119 May 2nd 1:05 am
Logsdail
NWChem functionality
dft calculation yet output with no exchange-correlation energy?!
Started By : Bsmile
4 1193 May 1st 1:03 pm
Bsmile
General Topics
Convergence assumed when restarting with altered bq block
Started By : Twk
7 2221 Apr 30th 9:07 am
Twk
Running NWChem
dft calculation with fractional nuclear charge failed
Started By : Bsmile
3 1279 Apr 29th 10:59 pm
Bsmile
General Topics
how to enhance Mulliken output format --- printing more sig digits?
Started By : Bsmile
2 1112 Apr 29th 9:36 am
Bsmile
General Topics
a new user of nwchem, several issue for help!!
Started By : Bsmile
4 1562 Apr 26th 5:39 pm
Bsmile
Compiling NWChem
task gradient failed
Started By : Satvinder
3 1257 Apr 25th 2:22 pm
Huub
General Topics
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