Running NWChem

Announcement's	Replies	Views	Last Action
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
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
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

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