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
CCSDT calculation of F2 at twice equilibrium distance cannot converge
4 742 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
0 399 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
0 385 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
0 440 Jan 14th 2:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
3 2430 Jan 14th 1:47 am
Dkumar.rav
run ccsdt error
7 961 Jan 13th 10:05 pm
Xiongyan21
*
4 813 Jan 12th 7:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
11 480 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
2 501 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
1 580 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
4 1932 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
1 529 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
1 466 Dec 18th 1:12 pm
Mdsimulationgroup
HF SCF Oscillating and Failling
1 388 Dec 18th 12:20 pm
Mdsimulationgroup
Parallelization and Hardware
0 431 Dec 13th 5:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
3 614 Dec 11th 10:58 am
Edoapra
Output file is not generated along the run
0 364 Dec 11th 3:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
0 415 Dec 7th 1:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
1 535 Dec 7th 12:22 pm
Sean
Restart freq numerical
2 528 Dec 4th 5:56 am
LarryVir
PSPW Car-Parrinello Recentering Starting Geometery
2 649 Nov 28th 6:36 am
Mdsimulationgroup
NWPW Missing Library File
2 651 Nov 27th 12:25 pm
Ryan81
NWPW Lattice Units?
1 593 Nov 27th 11:37 am
Sean
Imposition of constraints did not converge
2 490 Nov 17th 3:48 am
Mime
CPHF Module - ikain not converged
2 614 Nov 15th 3:36 am
Sparks
Numerical collapse in EOM-CCSD?
0 430 Nov 14th 1:28 pm
Cchang

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