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
CCSD convergence problems with tighter lindep:tol parameter	0	808	Feb 19th 9:31 am Ctu
DFT calculations with fractional numbers of electrons	1	913	Feb 9th 6:54 pm Niri
batch run	4	895	Feb 1st 10:43 am Edoapra
Running nwchem 6.8 in serial	2	957	Feb 1st 10:30 am Edoapra
MPI error when running Metadynamics example	2	1002	Jan 31st 4:41 pm Salle008
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature	6	1123	Jan 31st 4:40 pm Salle008
Using the PW86 + PBE XC functional with XDM in nwchem	1	692	Jan 29th 7:15 am Gh3orghiu
DFT-D3 calculations are failing	2	837	Jan 29th 4:30 am Mizuchi
Periodic Boundary Condition	1	1283	Jan 23rd 7:11 am Sean
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM	1	964	Jan 22nd 10:35 am Edoapra
Calculation of SO-Potential from ECP?	4	865	Jan 19th 10:25 am Sparks
Calculation of SO-Potential from ECP?	0	627	Jan 17th 8:27 am Sparks
Dunning's aug-cc basis set convergence	5	1384	Jan 16th 4:24 pm Amalbavera
Issue with NWChem 6.6	0	1370	Jan 16th 2:05 am JamesFlores
nwxc_input is not in this build of NWChem	1	858	Jan 11th 11:53 pm Xiongyan21
Convergence problems with Au cluster1 2	19	8645	Jan 8th 9:28 pm Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?	1	974	Jan 5th 6:34 am Sean
Resuming NVT QMD simulation from last step completed	2	904	Dec 22nd 12:17 pm Salle008
Periodic ab initio MD?	0	600	Dec 22nd 12:02 pm Salle008
Fukui directive does not work	1	904	Nov 28th 10:15 am Edoapra
What features use Scalapack in NWChem	1	1064	Nov 22nd 2:39 pm Edoapra
CCSD(T) - error for scandium (quartet) energy calculation	9	1825	Nov 21st 7:32 am Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error	2	1702	Nov 8th 10:54 pm Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3	2	1287	Nov 8th 1:37 am Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP	1	730	Nov 7th 11:43 am Niri

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