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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Thread Title	Replies	Views	Last Action
TCE CCSD(T) fail when MCDRAM is cache mode	1	958	Feb 22nd 12:51 pm Jhammond
Multithreading in NWChem	1	1035	Feb 22nd 12:48 pm Jhammond
TDDFT Convergence Issues	0	735	Feb 20th 5:50 am CaptainCluster
CCSD convergence problems with tighter lindep:tol parameter	0	807	Feb 19th 9:31 am Ctu
DFT calculations with fractional numbers of electrons	1	912	Feb 9th 6:54 pm Niri
batch run	4	894	Feb 1st 10:43 am Edoapra
Running nwchem 6.8 in serial	2	956	Feb 1st 10:30 am Edoapra
MPI error when running Metadynamics example	2	1001	Jan 31st 4:41 pm Salle008
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature	6	1122	Jan 31st 4:40 pm Salle008
Using the PW86 + PBE XC functional with XDM in nwchem	1	691	Jan 29th 7:15 am Gh3orghiu
DFT-D3 calculations are failing	2	836	Jan 29th 4:30 am Mizuchi
Periodic Boundary Condition	1	1282	Jan 23rd 7:11 am Sean
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM	1	963	Jan 22nd 10:35 am Edoapra
Calculation of SO-Potential from ECP?	4	864	Jan 19th 10:25 am Sparks
Calculation of SO-Potential from ECP?	0	626	Jan 17th 8:27 am Sparks
Dunning's aug-cc basis set convergence	5	1383	Jan 16th 4:24 pm Amalbavera
Issue with NWChem 6.6	0	1369	Jan 16th 2:05 am JamesFlores
nwxc_input is not in this build of NWChem	1	857	Jan 11th 11:53 pm Xiongyan21
Convergence problems with Au cluster1 2	19	8639	Jan 8th 9:28 pm Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?	1	973	Jan 5th 6:34 am Sean
Resuming NVT QMD simulation from last step completed	2	903	Dec 22nd 12:17 pm Salle008
Periodic ab initio MD?	0	599	Dec 22nd 12:02 pm Salle008
Fukui directive does not work	1	903	Nov 28th 10:15 am Edoapra
What features use Scalapack in NWChem	1	1063	Nov 22nd 2:39 pm Edoapra
CCSD(T) - error for scandium (quartet) energy calculation	9	1824	Nov 21st 7:32 am Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error	2	1701	Nov 8th 10:54 pm Sriram.gs.1987

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