Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
How to specify TZ (Dunning) in an input file.
 3 906 Jul 18th 8:47 am
Sean
Error in Geometry Optimization
 5 1253 Jul 14th 1:59 pm
Edoapra
CDFT for dimer calculation
 1 1149 Jul 9th 8:48 am
Jarvist
DFT running problem.
 0 822 Jul 8th 12:17 am
Nesquik91
ERROR IN DFT OPTIMIZATION JOB
 2 1321 Jul 6th 8:46 pm
Satvinder singh
Negative excitation energies with active-space CR-EOMCCSD
 0 926 Jun 27th 7:58 am
Ewa
nfreq failed in task raman
 2 1132 Jun 25th 11:15 pm
RamanRamanRaman
problem running on periodic system
 0 731 Jun 23rd 8:36 am
Lorenzodona91
Error in prepare task.
 0 1003 Jun 23rd 1:54 am
CFGrote
PSPW_dplot not producing Gaussian cube file
 2 833 Jun 22nd 8:56 pm
Egarr93
How to determine the orbital number of homo in a periodic system?
 2 1018 Jun 22nd 11:00 am
Zhenjiang
nwchem 6.6 tests fails with more than 16 cores
 4 992 Jun 20th 1:19 pm
Fcannini
making the movecs file visual?
 2 996 Jun 15th 9:48 am
Zhenjiang
Problem in band_dplot
 3 723 Jun 15th 8:56 am
Zhenjiang
insuff stack error in running job
 1 1487 Jun 14th 10:30 am
Edoapra
Buy Registered IELTS certificates without attending the Exam
 0 888 Jun 13th 6:26 am
Debashree
Erros calculating the raman spectra
 1 1957 Jun 6th 1:30 pm
Alarcj
orbital energy for pspw calculations
 0 970 Jun 3rd 2:15 pm
Xw213
Problem with frozen atoms
 1 1315 May 31st 9:45 am
Bylaska
HF1D: Insufficient scratch space
 2 1189 May 13th 6:17 am
Logsdail
Spin-orbit parameters
 0 778 May 6th 12:15 pm
SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
 0 637 May 2nd 2:39 pm
SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
 2 1080 Apr 29th 5:47 pm
Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged
 0 900 Apr 29th 5:44 pm
Alarcj
bad gga
 0 735 Apr 29th 4:38 pm
Godzilla

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