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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2526 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Converting MD trajectories from NWChem to anything VMD can read.
Started By : Diegoarmino
4 5824 Apr 29th 5:17 pm
Jhammond
0:0:movecs_write: ma failed
Started By : TUD NWCHEM
2 1196 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 1009 Apr 22nd 5:46 am
Attacc
ARMCI_ONESIDED_SIZEOF_IREQ
Started By : Sazs
5 1634 Apr 21st 10:55 am
Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore
Started By : Cgsanchez
1 1147 Apr 16th 2:12 pm
Edoapra
mp2 interaction energy
Started By : Neo
0 869 Apr 14th 5:25 am
Neo
solved thanks!
Started By : Yghadar
0 785 Apr 6th 9:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
Started By : Vladimir
0 1181 Apr 5th 6:04 am
Vladimir
Output XYZ file
Started By : Vandhana16
3 3280 Apr 4th 1:14 am
Jwkeller
BNL UV calcuation error "one spin state at a time"
Started By : Audmhugh
3 2051 Mar 31st 1:58 pm
Sean
Diffuse Basis set error
Started By : Btam125
9 1526 Mar 26th 1:08 pm
Edoapra
missed atoms of plane wave calculation
Started By : Saeed1
0 808 Mar 24th 5:30 am
Saeed1
losing some atoms of input
Started By : Saeed1
0 1508 Mar 16th 8:40 am
Saeed1
forrtl: severe (71): integer divide by zero
Started By : Puneet336
0 2688 Mar 16th 1:45 am
Puneet336
When memory is not enough
Started By : Vladimir
3 2211 Mar 15th 6:56 pm
Vladimir
TDDFT excitation symmetry broken for LC-DFT?
Started By : Mpjohans
0 1476 Mar 10th 5:28 pm
Mpjohans
convergence of wavefunction
Started By : Deepthi
0 1463 Mar 9th 10:54 pm
Deepthi
Geometry adjust zcoord problem
Started By : PaulElliott
0 1595 Mar 9th 6:13 am
PaulElliott
potential energy of interaction using DFT !!
Started By : Neo
4 1756 Mar 4th 10:45 pm
Neo
NMR Shielding Tensors not reported.
Started By : Tatireddy
1 1479 Mar 4th 1:34 pm
Mernst
Memory requirements of EOM-CCSD excitations
Started By : Mpjohans
1 2116 Mar 4th 10:19 am
Mpjohans
Bug: Oscillator strengths with EOMSOL 2 in EOM-CC
Started By : Mpjohans
0 1541 Mar 4th 10:17 am
Mpjohans
CIS frequencies runs crash with "failed to read isroots"
Started By : Mbanck
3 3475 Feb 25th 5:46 pm
Edoapra
MCSCF error "initial guess has wrong spin/symmetry"
Started By : Akaranov
0 1319 Feb 23rd 10:35 am
Akaranov
Spherical BSs and COSMO
Started By : Mpol
2 1814 Feb 17th 3:22 am
Mpol

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