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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 9937 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 12269 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Track pressure during PSPW/Car-Parrinello run?
Started By : Jstewa
0 19 May 26th 2:34 pm
Jstewa
Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?
Started By : Yurivict
1 61 May 16th 1:53 pm
Yurivict
normal mode units?
Started By : Rryang
0 56 May 7th 6:43 pm
Rryang
how to run OVGF to calculate electron binding energy?
Started By : Bayesfactor
1 84 Apr 20th 1:12 pm
Edoapra
Compute dispersion contribute with external program on ONIOM calculation
Started By : Marcel
1 101 Apr 2nd 10:49 am
Edoapra
Accelerating Convergence for Geometry Optimization Large Systems
Started By : Florianj
0 665 Mar 20th 1:04 pm
Florianj
Strange/unexpected behaviour when running dft job for propane(C3H8)
Started By : MoritzBraun
2 496 Feb 17th 12:18 pm
MoritzBraun
crazy Mulliken charge
Started By : M.digennaro
2 343 Feb 4th 7:21 am
M.digennaro
Extract dipole moment from RT-TDDFT restart file?
Started By : Kristina.woods
2 260 Jan 31st 4:45 pm
Kristina.woods
MP2 correlation energy
Started By : G123
0 207 Jan 23rd 4:43 am
G123
LR-TDDFT of excited state
Started By : Daishudaishu
13 1772 Dec 2nd 9:58 am
Sean
Restart file for RT TDDFT
Started By : Kristina.woods
0 271 Nov 21st 2:31 am
Kristina.woods
esp: bas_rtdb_load failed
Started By : Nwchem scl6
1 360 Nov 20th 10:34 pm
Nwchem scl6
TDDFT: Too small a subspace error?
Started By : Kristina.woods
4 377 Nov 18th 5:17 am
Sean
Meaning of nbf_ao .ne. nmo output during CDFT run?
Started By : Jdhoward
1 412 Nov 5th 11:54 am
Edoapra
CDFT seems hopeless please help.
Started By : Jdhoward
0 317 Nov 4th 5:59 am
Jdhoward
AO overlap for different geometries
Started By : Chemicalcraig
3 1311 Oct 31st 2:43 pm
Dblinger
optimization of a large grahene cluster
Started By : Holyriver6
3 360 Oct 30th 6:35 am
Seebol
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 326 Oct 29th 5:47 pm
Xiongyan21
Speedup NWChem Calculations
Started By : LonelySpooky
1 485 Oct 28th 2:10 pm
Seebol
QMD analysis code
Started By : Laiad
5 1057 Oct 24th 10:41 am
Sean
DFT+U, SOC and exafs in NWPW
Started By : Sergbuto
0 367 Oct 16th 5:07 am
Sergbuto
fon with rodft
Started By : G123
1 425 Sep 23rd 9:48 am
Edoapra
Fail to find targeted root when running tddft geometry optimization
Started By : Kaihong
3 453 Aug 29th 8:33 pm
Kaihong
Global rotation of molecule in NWChem?
Started By : Seebol
0 363 Aug 28th 9:22 am
Seebol

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