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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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
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
2 657 Nov 10th 9:55 pm
Xiongyan21
dft raman calculation
4 592 Nov 8th 3:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
9 694 Nov 6th 4:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
2 4771 Oct 26th 11:02 am
Seebol
there must be at least two ranks per node
4 825 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
2 629 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
1 541 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
0 542 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
1 409 Sep 18th 3:31 pm
Edoapra
cam-b3lyp with Grimme DFT-D3
1 719 Sep 4th 12:03 pm
Edoapra
Running Large Systems
0 665 Aug 23rd 11:32 am
Rsiegel

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