Running NWChem

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Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 876 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13222 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 438 Feb 24th 2:36 am
Xiongyan21
Frequency Analysis Grid Density Problem
Started By : Sparks
14 1245 Feb 21st 4:54 am
Sparks
Receiving Error 3 on ccsdt(2)_q calculation in tce module
Started By : Hemin
1 450 Feb 20th 4:25 pm
Edoapra
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...
Started By : Attila
1 448 Feb 15th 4:44 pm
Edoapra
Projecting small basis with ECP?
Started By : Mdsimulationgroup
3 399 Feb 12th 11:35 am
Edoapra
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 564 Feb 6th 1:58 am
Xiongyan21
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
Started By : Ajd42
1 440 Feb 4th 11:03 am
Edoapra
Constrain unit cell angle during optimization?
Started By : Mdsimulationgroup
0 358 Feb 1st 5:52 am
Mdsimulationgroup
IPCCSD
Started By : Faklerus
8 958 Jan 29th 6:18 pm
Xiongyan21
Planewave Band Calculation Density of States - what are the columns?
Started By : Mdsimulationgroup
0 339 Jan 29th 12:22 pm
Mdsimulationgroup
NWPW - Cutoff doubles during SCF
Started By : Mdsimulationgroup
0 383 Jan 24th 6:46 am
Mdsimulationgroup
Parallelization causes a steep increase in user time
Started By : Yurivict
0 333 Jan 19th 3:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 699 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 353 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
Started By : Dblinger
0 359 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
Started By : Dkumar.rav
0 398 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 2362 Jan 14th 1:47 am
Dkumar.rav
run ccsdt error
Started By : Yangli12
7 921 Jan 13th 10:05 pm
Xiongyan21
*
Started By : Isabelleapo
4 770 Jan 12th 7:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
Started By : Ryan81
11 431 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 466 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 521 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
Started By : Kswkoren
4 1859 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
Started By : Haplo
1 484 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
Started By : Mdsimulationgroup
1 415 Dec 18th 1:12 pm
Mdsimulationgroup

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