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Announcement's	Replies	Views	Last Action
NWChem 6.5 has been released Started By : Karol	0	5268	Sep 15th 11:02 am Karol
Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	7667	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
How to calculate electron transfer matrix element Vrp? Started By : Broken1999	0	541	Jun 5th 12:17 am Broken1999
nwchem ESP: RMSD KJ/mol and % RMSD: Started By : Cmjohns6	0	398	Jun 3rd 1:55 pm Cmjohns6
band structure Started By : Makhyoun	3	1059	Jun 2nd 9:56 am Jcgolden
CCSD(T) error doublet state Started By : Manu nwchem	3	523	May 23rd 1:51 pm Manu nwchem
Unit of DFT energy calculation Started By : Neo	3	1236	May 22nd 4:56 am Neo
HOMO-LUMO gap and energy Started By : Liuyun	2	695	May 20th 9:37 am Liuyun
rtdbget failed, error occured in runtime database Started By : Aggie2015	5	690	May 16th 11:51 am Aggie2015
problem in running a job in NWCHEM Started By : Satvinder	1	540	May 5th 12:57 pm Huub
dft calculation yet output with no exchange-correlation energy?! Started By : Bsmile	4	553	May 1st 1:03 pm Bsmile
TPSS-D3 optimization not converging Started By : Lost plato	2	562	Apr 30th 2:58 pm Lost plato
dft calculation with fractional nuclear charge failed Started By : Bsmile	3	662	Apr 29th 10:59 pm Bsmile
how to enhance Mulliken output format --- printing more sig digits? Started By : Bsmile	2	497	Apr 29th 9:36 am Bsmile
Can we just request only PBE calculation instead of PBE0? Started By : Bsmile	1	470	Apr 28th 10:54 am Edoapra
How to solve the scf energy slowly Started By : Tfliu	1	429	Apr 27th 6:58 am Tfliu
task gradient failed Started By : Satvinder	3	535	Apr 25th 2:22 pm Huub
How to calculate the free energy from the nwchem output file Started By : Mhiranya	2	553	Apr 25th 8:34 am Mhiranya
calculate potential energy of atoms Started By : Neo	1	532	Apr 24th 9:47 am Huub
task_gradient failed Started By : Satvinder	1	490	Apr 23rd 3:55 pm Edoapra
B2-LYP Started By : P99	3	676	Apr 20th 7:51 am P99
Lowdin population analysis in CCSD calculation Started By : Mahbub03	0	369	Apr 18th 7:55 am Mahbub03
META NWChem Website Fixed Width Layout Started By : Exbuhe	2	387	Apr 16th 5:45 am Exbuhe
which would be the optimal hardware for future Nwchem versions ? Started By : Edrisse.chermak	2	473	Apr 12th 6:47 am Edrisse.chermak
CDFT constain charge for help Started By : Tfliu	2	462	Apr 10th 11:13 pm Tfliu
Two Molecule System Doesn't Optimize Started By : Lkbalhorn	1	559	Apr 8th 7:39 pm Huub
Fortran runtime error: Bad value during floating point read Started By : Ifrit	1	3353	Apr 8th 7:28 pm Huub

Forum >> NWChem's corner >> General Topics

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