Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3171 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5272 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Memory requirements of EOM-CCSD excitations
Started By : Mpjohans
1 2193 Mar 4th 10:19 am
Mpjohans
Bug: Oscillator strengths with EOMSOL 2 in EOM-CC
Started By : Mpjohans
0 1617 Mar 4th 10:17 am
Mpjohans
CIS frequencies runs crash with "failed to read isroots"
Started By : Mbanck
3 3625 Feb 25th 5:46 pm
Edoapra
MCSCF error "initial guess has wrong spin/symmetry"
Started By : Akaranov
0 1354 Feb 23rd 10:35 am
Akaranov
Spherical BSs and COSMO
Started By : Mpol
2 1891 Feb 17th 3:22 am
Mpol
0:geom_binvr: #indep variables incorrect:Received an Error in Communication
Started By : Tatireddy
2 2340 Feb 17th 12:42 am
Tatireddy
Convergence problems; high difference between atomic guess and first step in scf
Started By : McBudaTea
1 2755 Feb 14th 5:32 pm
Huub
String Error: zts_meps: gradient failed 0
Started By : Pdpatel
1 2171 Feb 14th 5:25 pm
Huub
nbf/nmo/basis-name mismatch error in string and neb
Started By : Pdpatel
1 2697 Feb 14th 5:16 pm
Huub
"0:geom_input:center is neither atom nor bq:Received an Error in Communication" error message
Started By : Tatireddy
1 2056 Feb 14th 5:06 pm
Huub
Problem with input for NWChem 6.1.1 and 6.5
Started By : AlexanderLV
6 1859 Feb 14th 7:37 am
AlexanderLV
MRCC for non-singlets
Started By : Mpol
0 1272 Feb 13th 3:04 am
Mpol
tddft_transfm: failed to allocate w2
Started By : Martijn
1 1874 Feb 9th 12:19 pm
Edoapra
NWChem isn't running properly
Started By : KhunWasut
2 1888 Feb 3rd 10:46 am
KhunWasut
Segmentation Violation error, status=: 11
Started By : Masrul
0 2540 Feb 1st 3:13 pm
Masrul
Running Nwchem First time
Started By : Masrul
1 1732 Jan 30th 12:59 am
Neo
Multiple errors running NWChem 6.5 on Intel Xeon
Started By : AlexanderLV
3 1310 Jan 26th 11:45 am
Edoapra
TCE ARMCI DASSERT fail in running NWChem-6.1
Started By : Jemmyhu
2 1307 Jan 12th 12:29 pm
Jemmyhu
NEB Error
Started By : Mhiranya
1 1407 Dec 26th 9:55 am
Mhiranya
BSSE energy coming too high !!
Started By : Neo
0 1209 Dec 24th 5:44 am
Neo
Help with large CCSD(T) Calculation
Started By : Kmclaugh
8 7009 Dec 24th 2:52 am
Neo
Problem in HWLOC
Started By : Semmen
7 3842 Dec 20th 3:07 am
Semmen
String method for three geoms
Started By : Pdpatel
0 1076 Dec 19th 12:29 pm
Pdpatel
Error in running MEPGS calculation
Started By : Pdpatel
4 1922 Dec 19th 12:26 pm
Pdpatel
ARMCI DASSERT fail for CCSD property job
Started By : Cnrowley
2 2256 Dec 10th 9:40 am
Jhammond

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