Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2360 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
running Nwchem in parallel
Started By : Neo
4 1122 Jul 27th 9:55 am
Neo
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 635 Jul 18th 8:47 am
Sean
Error in Geometry Optimization
Started By : Natalia
5 884 Jul 14th 1:59 pm
Edoapra
CDFT for dimer calculation
Started By : Xw213
1 775 Jul 9th 8:48 am
Jarvist
DFT running problem.
Started By : Nesquik91
0 639 Jul 8th 12:17 am
Nesquik91
ERROR IN DFT OPTIMIZATION JOB
Started By : Satvinder
2 867 Jul 6th 8:46 pm
Satvinder singh
Negative excitation energies with active-space CR-EOMCCSD
Started By : Ewa
0 678 Jun 27th 7:58 am
Ewa
nfreq failed in task raman
Started By : RamanRamanRaman
2 809 Jun 25th 11:15 pm
RamanRamanRaman
problem running on periodic system
Started By : Lorenzodona91
0 551 Jun 23rd 8:36 am
Lorenzodona91
Error in prepare task.
Started By : CFGrote
0 806 Jun 23rd 1:54 am
CFGrote
PSPW_dplot not producing Gaussian cube file
Started By : Egarr93
2 637 Jun 22nd 8:56 pm
Egarr93
How to determine the orbital number of homo in a periodic system?
Started By : Zhenjiang
2 784 Jun 22nd 11:00 am
Zhenjiang
nwchem 6.6 tests fails with more than 16 cores
Started By : Fcannini
4 762 Jun 20th 1:19 pm
Fcannini
Electron transfer based on CDFT
Started By : P.partovi
0 914 Jun 18th 5:14 am
P.partovi
making the movecs file visual?
Started By : Zhenjiang
2 705 Jun 15th 9:48 am
Zhenjiang
Problem in band_dplot
Started By : Zhenjiang
3 536 Jun 15th 8:56 am
Zhenjiang
insuff stack error in running job
Started By : Satvinder singh
1 1229 Jun 14th 10:30 am
Edoapra
Buy Registered IELTS certificates without attending the Exam
Started By : Amadpokabir888
0 729 Jun 13th 6:26 am
Debashree
Erros calculating the raman spectra
Started By : Alarcj
1 1627 Jun 6th 1:30 pm
Alarcj
orbital energy for pspw calculations
Started By : Xw213
0 728 Jun 3rd 2:15 pm
Xw213
Problem with frozen atoms
Started By : Jfruggera
1 943 May 31st 9:45 am
Bylaska
HF1D: Insufficient scratch space
Started By : Logsdail
2 890 May 13th 6:17 am
Logsdail
Spin-orbit parameters
Started By : SP
0 593 May 6th 12:15 pm
SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
Started By : SP
0 457 May 2nd 2:39 pm
SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
Started By : Alarcj
2 828 Apr 29th 5:47 pm
Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged
Started By : Alarcj
0 691 Apr 29th 5:44 pm
Alarcj

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