Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
bas_geobas_build error message while running a calculation using ZORA feature
9 2458 Jul 1st 12:02 am
Tatireddy
CCSD(T) createfile: failed ga_create size=*********
3 2154 Jun 24th 12:11 am
Gncs
NWChem 6.5 cosmo unknown keyword
1 1259 Jun 18th 6:17 am
Kristaps
Running NWCHEM in two nodes
2 1479 Jun 16th 12:30 am
Neo
Endless problems in viewing classical trajectory
0 1763 Jun 10th 3:43 am
Yahcen
TDDFT Excited state geometry relaxation goes up in energy.
0 1901 Jun 5th 10:57 am
Obm
error ival=5
5 1540 May 28th 9:02 am
Cchang
Nwchem suspends after running for few hours !!
0 1068 May 26th 12:07 am
Neo
dependency of convergence on grid size
0 1060 May 21st 10:54 pm
Neo
Segment file in md
0 1317 May 6th 8:55 am
Saeed1
rtdb problem
8 2145 May 4th 2:33 am
CoolEsza
nwchem changing geometry
2 1515 May 2nd 8:48 am
Rpmuller
Floating Point Exception using shared file IO with TCE
6 3219 May 2nd 2:35 am
Xiongyan21
memory_total ignored in $HOME/.nwchemrc?
1 1199 Apr 30th 2:38 pm
Mernst
Converting MD trajectories from NWChem to anything VMD can read.
4 6323 Apr 29th 5:17 pm
Jhammond
0:0:movecs_write: ma failed
2 1528 Apr 24th 1:20 am
TUD NWCHEM
ga_add:All three arrays must be on same group for ga_add:Received an Error in Communication
2 1260 Apr 22nd 5:46 am
Attacc
ARMCI_ONESIDED_SIZEOF_IREQ
5 1847 Apr 21st 10:55 am
Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore
1 1467 Apr 16th 2:12 pm
Edoapra
mp2 interaction energy
0 1090 Apr 14th 5:25 am
Neo
solved thanks!
0 1026 Apr 6th 9:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
0 1415 Apr 5th 6:04 am
Vladimir
Output XYZ file
3 4395 Apr 4th 1:14 am
Jwkeller
BNL UV calcuation error "one spin state at a time"
3 2317 Mar 31st 1:58 pm
Sean
Diffuse Basis set error
9 1835 Mar 26th 1:08 pm
Edoapra

Forum >> NWChem's corner >> Running NWChem
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