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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 26 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2059 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2186 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 347 Jan 20th 2:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 336 Jan 19th 6:33 pm
Rangsiman
ZORA in nwchem
Started By : Guest -
4 3173 Jan 17th 2:55 am
JLV
Chelation energy
Started By : YuanqingWang
1 296 Jan 9th 6:22 am
Sean
Chelation energy
Started By : YuanqingWang
0 281 Jan 7th 4:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
Started By : NWfmohri
0 275 Dec 29th 6:58 pm
NWfmohri
Euler propagator in rt_tddft
Started By : Bikash
2 403 Dec 28th 3:07 pm
Bikash
Magnus propagator rt_tddft
Started By : Bikash
0 222 Dec 28th 2:53 pm
Bikash
Symmetry breaking in ZORA-NMR calculations
Started By : NWfmohri
2 348 Dec 26th 11:30 pm
NWfmohri
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 258 Dec 23rd 6:34 am
Sean
task tce optimize
Started By : Jank
0 235 Dec 22nd 9:05 am
Jank
degenerate HOMO-LUMO and symmetry
Started By : Jiachen
2 519 Dec 9th 2:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
Started By : Vedran Ivanic
0 382 Dec 2nd 6:41 am
Vedran Ivanic
Error message in "dft_3cincor"
Started By : Abende
3 374 Nov 29th 11:41 am
Edoapra
NMR, ZORA, and SCF convergence
Started By : Wtransue
0 397 Nov 20th 4:57 am
Wtransue
User-friendly softwares for NWChem?
Started By : LonelySpooky
1 586 Nov 18th 9:50 am
Edoapra
AO overlap for different geometries
Started By : Chemicalcraig
2 379 Nov 8th 10:27 am
Chemicalcraig
Hyperfine structure
Started By : Jacques
0 364 Oct 25th 8:25 am
Jacques
ZORA & Memory/Hard Disk Space Problems
Started By : Wtransue
1 486 Oct 24th 1:46 pm
Edoapra
lines of tension within a nanostructure
Started By : Afdemoura
2 396 Sep 12th 6:39 am
Afdemoura
theory vs sptheory
Started By : Bjhanson
3 326 Sep 7th 2:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 361 Sep 6th 7:47 am
Sean
Static electric fields
Started By : Cgladue
1 517 Sep 2nd 7:57 am
Cgladue
Pipek-Mezey localization output is not documented
Started By : Den59
4 391 Aug 30th 10:57 am
Den59
How to use semiempirical methods?
Started By : Daniel Alher
0 373 Aug 29th 9:39 pm
Daniel Alher

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