Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2360 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Running Efieldgrad with less iterations
Started By : Andykay
1 1356 Jul 6th 5:18 pm
Edoapra
Exit with no message after single iteration in DFT optimization
Started By : Buchwj
0 1234 Jul 2nd 8:47 am
Buchwj
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 1996 Jul 1st 12:02 am
Tatireddy
CCSD(T) createfile: failed ga_create size=*********
Started By : Gncs
3 1648 Jun 24th 12:11 am
Gncs
NWChem 6.5 cosmo unknown keyword
Started By : Kristaps
1 1036 Jun 18th 6:17 am
Kristaps
Running NWCHEM in two nodes
Started By : Makhyoun
2 1214 Jun 16th 12:30 am
Neo
Endless problems in viewing classical trajectory
Started By : Yahcen
0 1417 Jun 10th 3:43 am
Yahcen
TDDFT Excited state geometry relaxation goes up in energy.
Started By : Obm
0 1627 Jun 5th 10:57 am
Obm
error ival=5
Started By : Cchang
5 1284 May 28th 9:02 am
Cchang
Nwchem suspends after running for few hours !!
Started By : Neo
0 882 May 26th 12:07 am
Neo
dependency of convergence on grid size
Started By : Neo
0 826 May 21st 10:54 pm
Neo
Segment file in md
Started By : Saeed1
0 1061 May 6th 8:55 am
Saeed1
rtdb problem
Started By : CoolEsza
8 1737 May 4th 2:33 am
CoolEsza
nwchem changing geometry
Started By : Rpmuller
2 1168 May 2nd 8:48 am
Rpmuller
Floating Point Exception using shared file IO with TCE
Started By : Mernst
6 2811 May 2nd 2:35 am
Xiongyan21
memory_total ignored in $HOME/.nwchemrc?
Started By : Mernst
1 1018 Apr 30th 2:38 pm
Mernst
Converting MD trajectories from NWChem to anything VMD can read.
Started By : Diegoarmino
4 5780 Apr 29th 5:17 pm
Jhammond
0:0:movecs_write: ma failed
Started By : TUD NWCHEM
2 1181 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
Started By : Attacc
2 1004 Apr 22nd 5:46 am
Attacc
ARMCI_ONESIDED_SIZEOF_IREQ
Started By : Sazs
5 1618 Apr 21st 10:55 am
Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore
Started By : Cgsanchez
1 1130 Apr 16th 2:12 pm
Edoapra
mp2 interaction energy
Started By : Neo
0 857 Apr 14th 5:25 am
Neo
solved thanks!
Started By : Yghadar
0 779 Apr 6th 9:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
Started By : Vladimir
0 1166 Apr 5th 6:04 am
Vladimir
Output XYZ file
Started By : Vandhana16
3 3198 Apr 4th 1:14 am
Jwkeller

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