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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1883 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
DFT Calculations converge ok in direct mode but not when integrals are stored incore
Started By : Cgsanchez
1 1080 Apr 16th 1:12 pm
Edoapra
mp2 interaction energy
Started By : Neo
0 822 Apr 14th 4:25 am
Neo
solved thanks!
Started By : Yghadar
0 753 Apr 6th 8:20 am
Yghadar
biphenylacetylene failed to create z-matrix (auto-z)
Started By : Vladimir
0 1139 Apr 5th 5:04 am
Vladimir
Output XYZ file
Started By : Vandhana16
3 2992 Apr 4th 12:14 am
Jwkeller
BNL UV calcuation error "one spin state at a time"
Started By : Audmhugh
3 1989 Mar 31st 12:58 pm
Sean
Diffuse Basis set error
Started By : Btam125
9 1454 Mar 26th 12:08 pm
Edoapra
missed atoms of plane wave calculation
Started By : Saeed1
0 778 Mar 24th 4:30 am
Saeed1
losing some atoms of input
Started By : Saeed1
0 1463 Mar 16th 7:40 am
Saeed1
forrtl: severe (71): integer divide by zero
Started By : Puneet336
0 2522 Mar 16th 12:45 am
Puneet336
When memory is not enough
Started By : Vladimir
3 2144 Mar 15th 5:56 pm
Vladimir
TDDFT excitation symmetry broken for LC-DFT?
Started By : Mpjohans
0 1423 Mar 10th 4:28 pm
Mpjohans
convergence of wavefunction
Started By : Deepthi
0 1420 Mar 9th 9:54 pm
Deepthi
Geometry adjust zcoord problem
Started By : PaulElliott
0 1545 Mar 9th 5:13 am
PaulElliott
potential energy of interaction using DFT !!
Started By : Neo
4 1708 Mar 4th 9:45 pm
Neo
NMR Shielding Tensors not reported.
Started By : Tatireddy
1 1448 Mar 4th 12:34 pm
Mernst
Memory requirements of EOM-CCSD excitations
Started By : Mpjohans
1 2049 Mar 4th 9:19 am
Mpjohans
Bug: Oscillator strengths with EOMSOL 2 in EOM-CC
Started By : Mpjohans
0 1499 Mar 4th 9:17 am
Mpjohans
CIS frequencies runs crash with "failed to read isroots"
Started By : Mbanck
3 3339 Feb 25th 4:46 pm
Edoapra
MCSCF error "initial guess has wrong spin/symmetry"
Started By : Akaranov
0 1297 Feb 23rd 9:35 am
Akaranov
Spherical BSs and COSMO
Started By : Mpol
2 1754 Feb 17th 2:22 am
Mpol
0:geom_binvr: #indep variables incorrect:Received an Error in Communication
Started By : Tatireddy
2 2023 Feb 16th 11:42 pm
Tatireddy
Convergence problems; high difference between atomic guess and first step in scf
Started By : McBudaTea
1 2507 Feb 14th 4:32 pm
Huub
String Error: zts_meps: gradient failed 0
Started By : Pdpatel
1 1928 Feb 14th 4:25 pm
Huub
nbf/nmo/basis-name mismatch error in string and neb
Started By : Pdpatel
1 2475 Feb 14th 4:16 pm
Huub

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