Running NWChem

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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 806 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13166 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
HF SCF Oscillating and Failling
Started By : Mdsimulationgroup
1 353 Dec 18th 12:20 pm
Mdsimulationgroup
Parallelization and Hardware
Started By : Anthozep
0 390 Dec 13th 5:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
Started By : Mdsimulationgroup
3 539 Dec 11th 10:58 am
Edoapra
Output file is not generated along the run
Started By : Juno
0 324 Dec 11th 3:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
Started By : Fulvio.ciriaco
0 386 Dec 7th 1:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 482 Dec 7th 12:22 pm
Sean
Restart freq numerical
Started By : LarryVir
2 483 Dec 4th 5:56 am
LarryVir
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 590 Nov 28th 6:36 am
Mdsimulationgroup
NWPW Missing Library File
Started By : Ryan81
2 593 Nov 27th 12:25 pm
Ryan81
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 545 Nov 27th 11:37 am
Sean
Imposition of constraints did not converge
Started By : Mime
2 452 Nov 17th 3:48 am
Mime
CPHF Module - ikain not converged
Started By : Sparks
2 567 Nov 15th 3:36 am
Sparks
Numerical collapse in EOM-CCSD?
Started By : Cchang
0 380 Nov 14th 1:28 pm
Cchang
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 618 Nov 10th 9:55 pm
Xiongyan21
dft raman calculation
Started By : Zyzhang
4 545 Nov 8th 3:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
Started By : Zyzhang
9 640 Nov 6th 4:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
Started By : Seebol
2 4456 Oct 26th 11:02 am
Seebol
there must be at least two ranks per node
Started By : Jim
4 744 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
Started By : Cchang
2 574 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 506 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
Started By : Mccusker
0 496 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
Started By : Sp
1 367 Sep 18th 3:31 pm
Edoapra
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 674 Sep 4th 12:03 pm
Edoapra
Running Large Systems
Started By : Rsiegel
0 617 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
Started By : GenomZ
6 610 Aug 23rd 2:59 am
GenomZ

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