Running NWChem

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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
Problems with running dntmc calculation
1 385 Feb 26th 5:11 pm
Kirill96
TCE gives different energies compared to non-TCE CC calculations
1 488 Feb 24th 2:36 am
Xiongyan21
Frequency Analysis Grid Density Problem
14 1320 Feb 21st 4:54 am
Sparks
Receiving Error 3 on ccsdt(2)_q calculation in tce module
1 493 Feb 20th 4:25 pm
Edoapra
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...
1 502 Feb 15th 4:44 pm
Edoapra
Projecting small basis with ECP?
3 461 Feb 12th 11:35 am
Edoapra
An error with CCSD(T)/CCPVQZ Single point energy through TCE
1 606 Feb 6th 1:58 am
Xiongyan21
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
1 484 Feb 4th 11:03 am
Edoapra
Constrain unit cell angle during optimization?
0 396 Feb 1st 5:52 am
Mdsimulationgroup
IPCCSD
8 996 Jan 29th 6:18 pm
Xiongyan21
Planewave Band Calculation Density of States - what are the columns?
0 380 Jan 29th 12:22 pm
Mdsimulationgroup
NWPW - Cutoff doubles during SCF
0 419 Jan 24th 6:46 am
Mdsimulationgroup
Parallelization causes a steep increase in user time
0 364 Jan 19th 3:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
4 741 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
0 398 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
0 384 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
0 439 Jan 14th 2:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
3 2429 Jan 14th 1:47 am
Dkumar.rav
run ccsdt error
7 960 Jan 13th 10:05 pm
Xiongyan21
*
4 812 Jan 12th 7:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
11 479 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
2 500 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
1 579 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
4 1931 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
1 528 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
1 465 Dec 18th 1:12 pm
Mdsimulationgroup

Forum >> NWChem's corner >> Running NWChem
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