General Topics


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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
Track pressure during PSPW/Car-Parrinello run?
 0 35 May 26th 2:34 pm
Jstewa
Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?
 1 76 May 16th 1:53 pm
Yurivict
normal mode units?
 0 71 May 7th 6:43 pm
Rryang
how to run OVGF to calculate electron binding energy?
 1 99 Apr 20th 1:12 pm
Edoapra
Compute dispersion contribute with external program on ONIOM calculation
 1 116 Apr 2nd 10:49 am
Edoapra
Accelerating Convergence for Geometry Optimization Large Systems
 0 681 Mar 20th 1:04 pm
Florianj
Strange/unexpected behaviour when running dft job for propane(C3H8)
 2 510 Feb 17th 12:18 pm
MoritzBraun
crazy Mulliken charge
 2 357 Feb 4th 7:21 am
M.digennaro
Extract dipole moment from RT-TDDFT restart file?
 2 272 Jan 31st 4:45 pm
Kristina.woods
MP2 correlation energy
 0 219 Jan 23rd 4:43 am
G123
LR-TDDFT of excited state
 13 1785 Dec 2nd 9:58 am
Sean
Restart file for RT TDDFT
 0 285 Nov 21st 2:31 am
Kristina.woods
esp: bas_rtdb_load failed
 1 375 Nov 20th 10:34 pm
Nwchem scl6
TDDFT: Too small a subspace error?
 4 391 Nov 18th 5:17 am
Sean
Meaning of nbf_ao .ne. nmo output during CDFT run?
 1 425 Nov 5th 11:54 am
Edoapra
CDFT seems hopeless please help.
 0 331 Nov 4th 5:59 am
Jdhoward
AO overlap for different geometries
 3 1326 Oct 31st 2:43 pm
Dblinger
optimization of a large grahene cluster
 3 375 Oct 30th 6:35 am
Seebol
Has NWCHEM implemented analytical gradient in UHF TDDFT?
 1 339 Oct 29th 5:47 pm
Xiongyan21
Speedup NWChem Calculations
 1 497 Oct 28th 2:10 pm
Seebol
QMD analysis code
 5 1070 Oct 24th 10:41 am
Sean
DFT+U, SOC and exafs in NWPW
 0 379 Oct 16th 5:07 am
Sergbuto
fon with rodft
 1 438 Sep 23rd 9:48 am
Edoapra
Fail to find targeted root when running tddft geometry optimization
 3 465 Aug 29th 8:33 pm
Kaihong
Global rotation of molecule in NWChem?
 0 377 Aug 28th 9:22 am
Seebol

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