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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3379 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5461 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Q-HOP MD simulation
Started By : Josemanuel
0 220 Mar 11th 4:53 am
Josemanuel
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1330 Mar 10th 8:57 am
Xiongyan21
release constrained coordinates
Started By : Sibolin
0 202 Mar 7th 2:11 pm
Sibolin
Convergence problem for gold cluster (electrode)
Started By : Rockyroad
1 230 Mar 5th 3:01 pm
Edoapra
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 339 Mar 4th 9:18 pm
Xiongyan21
Failed convergence during ZORA property calculation
Started By : Fperras
2 240 Mar 1st 8:42 am
Fperras
Ubuntu 18
Started By : Luismiguelvarela
1 298 Feb 28th 12:07 pm
Edoapra
Problems with running dntmc calculation
Started By : Kirill96
1 185 Feb 26th 5:11 pm
Kirill96
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 216 Feb 24th 2:36 am
Xiongyan21
Frequency Analysis Grid Density Problem
Started By : Sparks
14 807 Feb 21st 4:54 am
Sparks
Receiving Error 3 on ccsdt(2)_q calculation in tce module
Started By : Hemin
1 249 Feb 20th 4:25 pm
Edoapra
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...
Started By : Attila
1 237 Feb 15th 4:44 pm
Edoapra
Projecting small basis with ECP?
Started By : Mdsimulationgroup
3 222 Feb 12th 11:35 am
Edoapra
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 266 Feb 6th 1:58 am
Xiongyan21
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
Started By : Ajd42
1 229 Feb 4th 11:03 am
Edoapra
Constrain unit cell angle during optimization?
Started By : Mdsimulationgroup
0 184 Feb 1st 5:52 am
Mdsimulationgroup
IPCCSD
Started By : Faklerus
8 685 Jan 29th 6:18 pm
Xiongyan21
Planewave Band Calculation Density of States - what are the columns?
Started By : Mdsimulationgroup
0 171 Jan 29th 12:22 pm
Mdsimulationgroup
NWPW - Cutoff doubles during SCF
Started By : Mdsimulationgroup
0 204 Jan 24th 6:46 am
Mdsimulationgroup
Parallelization causes a steep increase in user time
Started By : Yurivict
0 185 Jan 19th 3:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 341 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 158 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
Started By : Dblinger
0 193 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
Started By : Dkumar.rav
0 183 Jan 14th 2:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1948 Jan 14th 1:47 am
Dkumar.rav

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