Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3318 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5402 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
dependency of convergence on grid size
Started By : Neo
0 893 May 21st 10:54 pm
Neo
Segment file in md
Started By : Saeed1
0 1152 May 6th 8:55 am
Saeed1
rtdb problem
Started By : CoolEsza
8 1881 May 4th 2:33 am
CoolEsza
nwchem changing geometry
Started By : Rpmuller
2 1257 May 2nd 8:48 am
Rpmuller
Floating Point Exception using shared file IO with TCE
Started By : Mernst
6 2946 May 2nd 2:35 am
Xiongyan21
memory_total ignored in $HOME/.nwchemrc?
Started By : Mernst
1 1082 Apr 30th 2:38 pm
Mernst
Converting MD trajectories from NWChem to anything VMD can read.
Started By : Diegoarmino
4 5992 Apr 29th 5:17 pm
Jhammond
0:0:movecs_write: ma failed
Started By : TUD NWCHEM
2 1303 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 1087 Apr 22nd 5:46 am
Attacc
ARMCI_ONESIDED_SIZEOF_IREQ
Started By : Sazs
5 1694 Apr 21st 10:55 am
Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore
Started By : Cgsanchez
1 1247 Apr 16th 2:12 pm
Edoapra
mp2 interaction energy
Started By : Neo
0 933 Apr 14th 5:25 am
Neo
solved thanks!
Started By : Yghadar
0 844 Apr 6th 9:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
Started By : Vladimir
0 1240 Apr 5th 6:04 am
Vladimir
Output XYZ file
Started By : Vandhana16
3 3681 Apr 4th 1:14 am
Jwkeller
BNL UV calcuation error "one spin state at a time"
Started By : Audmhugh
3 2117 Mar 31st 1:58 pm
Sean
Diffuse Basis set error
Started By : Btam125
9 1626 Mar 26th 1:08 pm
Edoapra
missed atoms of plane wave calculation
Started By : Saeed1
0 854 Mar 24th 5:30 am
Saeed1
losing some atoms of input
Started By : Saeed1
0 1572 Mar 16th 8:40 am
Saeed1
forrtl: severe (71): integer divide by zero
Started By : Puneet336
0 2854 Mar 16th 1:45 am
Puneet336
When memory is not enough
Started By : Vladimir
3 2301 Mar 15th 6:56 pm
Vladimir
TDDFT excitation symmetry broken for LC-DFT?
Started By : Mpjohans
0 1559 Mar 10th 5:28 pm
Mpjohans
convergence of wavefunction
Started By : Deepthi
0 1528 Mar 9th 10:54 pm
Deepthi
Geometry adjust zcoord problem
Started By : PaulElliott
0 1671 Mar 9th 6:13 am
PaulElliott
potential energy of interaction using DFT !!
Started By : Neo
4 1848 Mar 4th 10:45 pm
Neo
NMR Shielding Tensors not reported.
Started By : Tatireddy
1 1529 Mar 4th 1:34 pm
Mernst

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