General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?	1	225	May 16th 1:53 pm Yurivict
normal mode units?	0	156	May 7th 6:43 pm Rryang
how to run OVGF to calculate electron binding energy?	1	215	Apr 20th 1:12 pm Edoapra
Compute dispersion contribute with external program on ONIOM calculation	1	205	Apr 2nd 10:49 am Edoapra
Accelerating Convergence for Geometry Optimization Large Systems	0	787	Mar 20th 1:04 pm Florianj
Strange/unexpected behaviour when running dft job for propane(C3H8)	2	614	Feb 17th 12:18 pm MoritzBraun
crazy Mulliken charge	2	482	Feb 4th 7:21 am M.digennaro
Extract dipole moment from RT-TDDFT restart file?	2	357	Jan 31st 4:45 pm Kristina.woods
MP2 correlation energy	0	302	Jan 23rd 4:43 am G123
LR-TDDFT of excited state	13	2022	Dec 2nd 9:58 am Sean
Restart file for RT TDDFT	0	376	Nov 21st 2:31 am Kristina.woods
esp: bas_rtdb_load failed	1	494	Nov 20th 10:34 pm Nwchem scl6
TDDFT: Too small a subspace error?	4	483	Nov 18th 5:17 am Sean
Meaning of nbf_ao .ne. nmo output during CDFT run?	1	508	Nov 5th 11:54 am Edoapra
CDFT seems hopeless please help.	0	443	Nov 4th 5:59 am Jdhoward
AO overlap for different geometries	3	1429	Oct 31st 2:43 pm Dblinger
optimization of a large grahene cluster	3	486	Oct 30th 6:35 am Seebol
Has NWCHEM implemented analytical gradient in UHF TDDFT?	1	435	Oct 29th 5:47 pm Xiongyan21
Speedup NWChem Calculations	1	681	Oct 28th 2:10 pm Seebol
DFT+U, SOC and exafs in NWPW	0	470	Oct 16th 5:07 am Sergbuto
fon with rodft	1	511	Sep 23rd 9:48 am Edoapra
Fail to find targeted root when running tddft geometry optimization	3	536	Aug 29th 8:33 pm Kaihong
Global rotation of molecule in NWChem?	0	471	Aug 28th 9:22 am Seebol
Load Directive Issue	1	508	Aug 27th 9:37 am Seebol
How to get the electronic coupling between two triplet state structures (energy transfer)	2	1016	Aug 5th 10:04 pm Xiongyan21

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