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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DFT Calculations converge ok in direct mode but not when integrals are stored incore
1 1464 Apr 16th 2:12 pm
Edoapra
mp2 interaction energy
0 1087 Apr 14th 5:25 am
Neo
solved thanks!
0 1023 Apr 6th 9:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
0 1412 Apr 5th 6:04 am
Vladimir
Output XYZ file
3 4392 Apr 4th 1:14 am
Jwkeller
BNL UV calcuation error "one spin state at a time"
3 2314 Mar 31st 1:58 pm
Sean
Diffuse Basis set error
9 1832 Mar 26th 1:08 pm
Edoapra
missed atoms of plane wave calculation
0 1004 Mar 24th 5:30 am
Saeed1
losing some atoms of input
0 1713 Mar 16th 8:40 am
Saeed1
forrtl: severe (71): integer divide by zero
0 3325 Mar 16th 1:45 am
Puneet336
When memory is not enough
3 2506 Mar 15th 6:56 pm
Vladimir
TDDFT excitation symmetry broken for LC-DFT?
0 1713 Mar 10th 5:28 pm
Mpjohans
convergence of wavefunction
0 1659 Mar 9th 10:54 pm
Deepthi
Geometry adjust zcoord problem
0 1874 Mar 9th 6:13 am
PaulElliott
potential energy of interaction using DFT !!
4 2080 Mar 4th 10:45 pm
Neo
NMR Shielding Tensors not reported.
1 1672 Mar 4th 1:34 pm
Mernst
Memory requirements of EOM-CCSD excitations
1 2406 Mar 4th 10:19 am
Mpjohans
Bug: Oscillator strengths with EOMSOL 2 in EOM-CC
0 1821 Mar 4th 10:17 am
Mpjohans
CIS frequencies runs crash with "failed to read isroots"
3 4004 Feb 25th 5:46 pm
Edoapra
MCSCF error "initial guess has wrong spin/symmetry"
0 1451 Feb 23rd 10:35 am
Akaranov
Spherical BSs and COSMO
2 2057 Feb 17th 3:22 am
Mpol
Convergence problems; high difference between atomic guess and first step in scf
1 3073 Feb 14th 5:32 pm
Huub
String Error: zts_meps: gradient failed 0
1 2495 Feb 14th 5:25 pm
Huub
nbf/nmo/basis-name mismatch error in string and neb
1 3009 Feb 14th 5:16 pm
Huub
"0:geom_input:center is neither atom nor bq:Received an Error in Communication" error message
1 2345 Feb 14th 5:06 pm
Huub
Problem with input for NWChem 6.1.1 and 6.5
6 2045 Feb 14th 7:37 am
AlexanderLV

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