Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3158 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5259 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Get error: Last System Error Message from Task 0:: No such file or directory
Started By : Ryan81
11 250 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 248 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 263 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
Started By : Kswkoren
4 1366 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
Started By : Haplo
1 256 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
Started By : Mdsimulationgroup
1 223 Dec 18th 1:12 pm
Mdsimulationgroup
HF SCF Oscillating and Failling
Started By : Mdsimulationgroup
1 179 Dec 18th 12:20 pm
Mdsimulationgroup
Parallelization and Hardware
Started By : Anthozep
0 223 Dec 13th 5:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
Started By : Mdsimulationgroup
3 293 Dec 11th 10:58 am
Edoapra
Output file is not generated along the run
Started By : Juno
0 169 Dec 11th 3:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
Started By : Fulvio.ciriaco
0 196 Dec 7th 1:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 247 Dec 7th 12:22 pm
Sean
Restart freq numerical
Started By : LarryVir
2 262 Dec 4th 5:56 am
LarryVir
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 299 Nov 28th 6:36 am
Mdsimulationgroup
NWPW Missing Library File
Started By : Ryan81
2 302 Nov 27th 12:25 pm
Ryan81
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 288 Nov 27th 11:37 am
Sean
Imposition of constraints did not converge
Started By : Mime
2 262 Nov 17th 3:48 am
Mime
CPHF Module - ikain not converged
Started By : Sparks
2 317 Nov 15th 3:36 am
Sparks
Numerical collapse in EOM-CCSD?
Started By : Cchang
0 185 Nov 14th 1:28 pm
Cchang
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 370 Nov 10th 9:55 pm
Xiongyan21
dft raman calculation
Started By : Zyzhang
4 343 Nov 8th 3:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
Started By : Zyzhang
9 387 Nov 6th 4:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
Started By : Seebol
2 1186 Oct 26th 11:02 am
Seebol
there must be at least two ranks per node
Started By : Jim
4 409 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
Started By : Cchang
2 341 Oct 3rd 10:28 am
Cchang

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