Running NWChem

Announcement's Replies Views Last Action
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

Jump to page 1Prev 2521222324252627Next 25Last
Thread Title Replies Views Last Action
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
missed atoms of plane wave calculation
0 1007 Mar 24th 5:30 am
Saeed1
losing some atoms of input
0 1716 Mar 16th 8:40 am
Saeed1
forrtl: severe (71): integer divide by zero
0 3328 Mar 16th 1:45 am
Puneet336
When memory is not enough
3 2509 Mar 15th 6:56 pm
Vladimir
TDDFT excitation symmetry broken for LC-DFT?
0 1716 Mar 10th 5:28 pm
Mpjohans
convergence of wavefunction
0 1662 Mar 9th 10:54 pm
Deepthi
Geometry adjust zcoord problem
0 1877 Mar 9th 6:13 am
PaulElliott
potential energy of interaction using DFT !!
4 2083 Mar 4th 10:45 pm
Neo
NMR Shielding Tensors not reported.
1 1675 Mar 4th 1:34 pm
Mernst

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2521222324252627Next 25Last