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
Using python within nwchem to scan the geometry	6	2454	Mar 8th 2:46 am Rpsahu151
Cannot allocate memory	2	1021	Mar 7th 10:53 am Kyle
ccsd(t) problem	6	1575	Mar 4th 4:55 pm Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software	4	1128	Feb 28th 6:50 pm Edoapra
TCE restart on BlueGene/Q	10	1305	Feb 25th 7:18 pm Xiongyan21
Visualization of Electric Field/Electron Density Calculations and other questions	0	890	Feb 23rd 1:00 pm Philly
CCSD 2emet 9 returns error	5	1523	Feb 22nd 8:14 pm Xiongyan21
CCSD(T) OpenMP Threads	4	1851	Feb 22nd 4:15 pm Jhammond
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	736	Feb 20th 5:50 am CaptainCluster
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

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