Running NWChem

Announcement's	Replies	Views	Last Action
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
calculations not reaching convergence	1	328	Jul 9th 5:48 pm Yibo
Calculating oscillator strengths	2	626	Jul 3rd 10:48 am Jmk12
Restarting Hessian Calculation	5	2971	Jun 24th 9:38 am Seebol
NWChem6.8.1 MA Error	2	669	Jun 23rd 2:33 pm Srhhh
New to NWChem and Avogadro...running the Getting started example	1	727	Jun 10th 1:07 pm Jwkeller
Why parallel running does not reduce time?	0	408	Jun 1st 9:47 am Rxdcpu
Different CCSD correlation energies between TCE and legacy CCSD code	2	461	May 29th 8:10 pm Xiongyan21
How exactly are range-separated hybrids defined in NWChem?	0	367	May 23rd 8:45 pm Etathetazeta
How to restart CPMD Metadynamics on NWChem?	0	319	May 17th 1:01 pm Florianj
Missing library for nwpw calculation	0	364	May 9th 1:09 pm Oka
How to construct SCAN0	4	484	May 9th 7:57 am Goose99
Ensemble	1	1190	May 2nd 7:06 am Bb2n18
CDFT: Unable to improve the multipliers during geometry optimization	1	379	May 1st 2:47 pm Aaronchen0316
Why adding an independent job changes the following calculation?	0	377	Apr 22nd 2:31 pm Taishanzhu
Raman calculation failed at Hessian	1	482	Apr 9th 10:57 am Edoapra
molecular dynamics output file	3	3199	Apr 8th 4:40 am Bb2n18
NaN problem with m-GGA (TPSS)	3	633	Apr 5th 1:51 pm Jcpkato
Possible to restart CCSD or CCSDT TCE calculations?	3	581	Apr 3rd 5:48 pm Xiongyan21
DPLOT in RT-TDDFT	6	2357	Mar 25th 11:08 am Sean
Q-HOP MD simulation	0	452	Mar 11th 4:53 am Josemanuel
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz	11	1787	Mar 10th 8:57 am Xiongyan21
release constrained coordinates	0	453	Mar 7th 2:11 pm Sibolin
Convergence problem for gold cluster (electrode)	1	474	Mar 5th 3:01 pm Edoapra
Can this vibrational analysis be accepted as for a geometry optimization stationary point?	3	883	Mar 4th 9:18 pm Xiongyan21
Failed convergence during ZORA property calculation	2	1099	Mar 1st 8:42 am Fperras

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