Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
How to restart CPMD Metadynamics on NWChem?
 0 258 May 17th 1:01 pm
Florianj
Missing library for nwpw calculation
 0 304 May 9th 1:09 pm
Oka
How to construct SCAN0
 4 400 May 9th 7:57 am
Goose99
Ensemble
 1 1101 May 2nd 7:06 am
Bb2n18
CDFT: Unable to improve the multipliers during geometry optimization
 1 320 May 1st 2:47 pm
Aaronchen0316
Why adding an independent job changes the following calculation?
 0 324 Apr 22nd 2:31 pm
Taishanzhu
Raman calculation failed at Hessian
 1 418 Apr 9th 10:57 am
Edoapra
molecular dynamics output file
 3 3103 Apr 8th 4:40 am
Bb2n18
NaN problem with m-GGA (TPSS)
 3 519 Apr 5th 1:51 pm
Jcpkato
Possible to restart CCSD or CCSDT TCE calculations?
 3 504 Apr 3rd 5:48 pm
Xiongyan21
DPLOT in RT-TDDFT
 6 2221 Mar 25th 11:08 am
Sean
Q-HOP MD simulation
 0 387 Mar 11th 4:53 am
Josemanuel
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
 11 1683 Mar 10th 8:57 am
Xiongyan21
release constrained coordinates
 0 380 Mar 7th 2:11 pm
Sibolin
Convergence problem for gold cluster (electrode)
 1 406 Mar 5th 3:01 pm
Edoapra
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
 3 753 Mar 4th 9:18 pm
Xiongyan21
Failed convergence during ZORA property calculation
 2 968 Mar 1st 8:42 am
Fperras
Ubuntu 18
 1 595 Feb 28th 12:07 pm
Edoapra
Problems with running dntmc calculation
 1 325 Feb 26th 5:11 pm
Kirill96
TCE gives different energies compared to non-TCE CC calculations
 1 420 Feb 24th 2:36 am
Xiongyan21
Frequency Analysis Grid Density Problem
 14 1202 Feb 21st 4:54 am
Sparks
Receiving Error 3 on ccsdt(2)_q calculation in tce module
 1 427 Feb 20th 4:25 pm
Edoapra
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...
 1 422 Feb 15th 4:44 pm
Edoapra
Projecting small basis with ECP?
 3 372 Feb 12th 11:35 am
Edoapra
An error with CCSD(T)/CCPVQZ Single point energy through TCE
 1 531 Feb 6th 1:58 am
Xiongyan21

Forum >> NWChem's corner >> Running NWChem
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