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
SCF energy of the NWChem sample (H2O)	15	886	Jul 10th 6:31 pm Hong420
calculations not reaching convergence	1	330	Jul 9th 5:48 pm Yibo
Calculating oscillator strengths	2	628	Jul 3rd 10:48 am Jmk12
Restarting Hessian Calculation	5	2973	Jun 24th 9:38 am Seebol
NWChem6.8.1 MA Error	2	671	Jun 23rd 2:33 pm Srhhh
New to NWChem and Avogadro...running the Getting started example	1	729	Jun 10th 1:07 pm Jwkeller
Why parallel running does not reduce time?	0	410	Jun 1st 9:47 am Rxdcpu
Different CCSD correlation energies between TCE and legacy CCSD code	2	463	May 29th 8:10 pm Xiongyan21
How exactly are range-separated hybrids defined in NWChem?	0	369	May 23rd 8:45 pm Etathetazeta
How to restart CPMD Metadynamics on NWChem?	0	321	May 17th 1:01 pm Florianj
Missing library for nwpw calculation	0	366	May 9th 1:09 pm Oka
How to construct SCAN0	4	486	May 9th 7:57 am Goose99
Ensemble	1	1192	May 2nd 7:06 am Bb2n18
CDFT: Unable to improve the multipliers during geometry optimization	1	381	May 1st 2:47 pm Aaronchen0316
Why adding an independent job changes the following calculation?	0	379	Apr 22nd 2:31 pm Taishanzhu
Raman calculation failed at Hessian	1	484	Apr 9th 10:57 am Edoapra
molecular dynamics output file	3	3201	Apr 8th 4:40 am Bb2n18
NaN problem with m-GGA (TPSS)	3	635	Apr 5th 1:51 pm Jcpkato
Possible to restart CCSD or CCSDT TCE calculations?	3	583	Apr 3rd 5:48 pm Xiongyan21
DPLOT in RT-TDDFT	6	2359	Mar 25th 11:08 am Sean
Q-HOP MD simulation	0	454	Mar 11th 4:53 am Josemanuel
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz	11	1789	Mar 10th 8:57 am Xiongyan21
release constrained coordinates	0	455	Mar 7th 2:11 pm Sibolin
Convergence problem for gold cluster (electrode)	1	476	Mar 5th 3:01 pm Edoapra
Can this vibrational analysis be accepted as for a geometry optimization stationary point?	3	885	Mar 4th 9:18 pm Xiongyan21
Failed convergence during ZORA property calculation	2	1101	Mar 1st 8:42 am Fperras

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