Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
 1 412 Feb 4th 11:03 am
Edoapra
Constrain unit cell angle during optimization?
 0 333 Feb 1st 5:52 am
Mdsimulationgroup
IPCCSD
 8 932 Jan 29th 6:18 pm
Xiongyan21
Planewave Band Calculation Density of States - what are the columns?
 0 310 Jan 29th 12:22 pm
Mdsimulationgroup
NWPW - Cutoff doubles during SCF
 0 362 Jan 24th 6:46 am
Mdsimulationgroup
Parallelization causes a steep increase in user time
 0 315 Jan 19th 3:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
 4 653 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
 0 319 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
 0 338 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
 0 359 Jan 14th 2:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
 3 2306 Jan 14th 1:47 am
Dkumar.rav
run ccsdt error
 7 891 Jan 13th 10:05 pm
Xiongyan21
*
 4 734 Jan 12th 7:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
 11 394 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
 2 449 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
 1 491 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
 4 1796 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
 1 446 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
 1 387 Dec 18th 1:12 pm
Mdsimulationgroup
HF SCF Oscillating and Failling
 1 329 Dec 18th 12:20 pm
Mdsimulationgroup
Parallelization and Hardware
 0 372 Dec 13th 5:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
 3 495 Dec 11th 10:58 am
Edoapra
Output file is not generated along the run
 0 308 Dec 11th 3:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
 0 369 Dec 7th 1:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
 1 454 Dec 7th 12:22 pm
Sean

Forum >> NWChem's corner >> Running NWChem
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