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

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Thread Title	Replies	Views	Last Action
DFT Calculations converge ok in direct mode but not when integrals are stored incore	1	1466	Apr 16th 2:12 pm Edoapra
mp2 interaction energy	0	1089	Apr 14th 5:25 am Neo
solved thanks!	0	1025	Apr 6th 9:20 am Yghadar
biphenylacetylene failed to create z-matrix (auto-z)	0	1414	Apr 5th 6:04 am Vladimir
Output XYZ file	3	4394	Apr 4th 1:14 am Jwkeller
BNL UV calcuation error "one spin state at a time"	3	2316	Mar 31st 1:58 pm Sean
Diffuse Basis set error	9	1834	Mar 26th 1:08 pm Edoapra
missed atoms of plane wave calculation	0	1006	Mar 24th 5:30 am Saeed1
losing some atoms of input	0	1715	Mar 16th 8:40 am Saeed1
forrtl: severe (71): integer divide by zero	0	3327	Mar 16th 1:45 am Puneet336
When memory is not enough	3	2508	Mar 15th 6:56 pm Vladimir
TDDFT excitation symmetry broken for LC-DFT?	0	1715	Mar 10th 5:28 pm Mpjohans
convergence of wavefunction	0	1661	Mar 9th 10:54 pm Deepthi
Geometry adjust zcoord problem	0	1876	Mar 9th 6:13 am PaulElliott
potential energy of interaction using DFT !!	4	2082	Mar 4th 10:45 pm Neo
NMR Shielding Tensors not reported.	1	1674	Mar 4th 1:34 pm Mernst
Memory requirements of EOM-CCSD excitations	1	2408	Mar 4th 10:19 am Mpjohans
Bug: Oscillator strengths with EOMSOL 2 in EOM-CC	0	1823	Mar 4th 10:17 am Mpjohans
CIS frequencies runs crash with "failed to read isroots"	3	4006	Feb 25th 5:46 pm Edoapra
MCSCF error "initial guess has wrong spin/symmetry"	0	1453	Feb 23rd 10:35 am Akaranov
Spherical BSs and COSMO	2	2059	Feb 17th 3:22 am Mpol
Convergence problems; high difference between atomic guess and first step in scf	1	3075	Feb 14th 5:32 pm Huub
String Error: zts_meps: gradient failed 0	1	2497	Feb 14th 5:25 pm Huub
nbf/nmo/basis-name mismatch error in string and neb	1	3011	Feb 14th 5:16 pm Huub
"0:geom_input:center is neither atom nor bq:Received an Error in Communication" error message	1	2347	Feb 14th 5:06 pm Huub
Problem with input for NWChem 6.1.1 and 6.5	6	2047	Feb 14th 7:37 am AlexanderLV

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