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
Error related to the specified geometry	2	1486	Jul 10th 9:25 am Gayverjr
tce_mrcc_readref	2	1556	Jul 8th 12:04 pm Karol
Problems with parallel md launch	0	1350	Jul 7th 4:17 am Anastasia.phys
Running Efieldgrad with less iterations	1	1649	Jul 6th 5:18 pm Edoapra
Exit with no message after single iteration in DFT optimization	0	1591	Jul 2nd 8:47 am Buchwj
bas_geobas_build error message while running a calculation using ZORA feature	9	2458	Jul 1st 12:02 am Tatireddy
CCSD(T) createfile: failed ga_create size=*********	3	2154	Jun 24th 12:11 am Gncs
NWChem 6.5 cosmo unknown keyword	1	1259	Jun 18th 6:17 am Kristaps
Running NWCHEM in two nodes	2	1479	Jun 16th 12:30 am Neo
Endless problems in viewing classical trajectory	0	1763	Jun 10th 3:43 am Yahcen
TDDFT Excited state geometry relaxation goes up in energy.	0	1901	Jun 5th 10:57 am Obm
error ival=5	5	1540	May 28th 9:02 am Cchang
Nwchem suspends after running for few hours !!	0	1068	May 26th 12:07 am Neo
dependency of convergence on grid size	0	1060	May 21st 10:54 pm Neo
Segment file in md	0	1317	May 6th 8:55 am Saeed1
rtdb problem	8	2145	May 4th 2:33 am CoolEsza
nwchem changing geometry	2	1515	May 2nd 8:48 am Rpmuller
Floating Point Exception using shared file IO with TCE	6	3219	May 2nd 2:35 am Xiongyan21
memory_total ignored in $HOME/.nwchemrc?	1	1199	Apr 30th 2:38 pm Mernst
Converting MD trajectories from NWChem to anything VMD can read.	4	6323	Apr 29th 5:17 pm Jhammond
0:0:movecs_write: ma failed	2	1528	Apr 24th 1:20 am TUD NWCHEM
ga_add:All three arrays must be on same group for ga_add:Received an Error in Communication	2	1260	Apr 22nd 5:46 am Attacc
ARMCI_ONESIDED_SIZEOF_IREQ	5	1847	Apr 21st 10:55 am Edoapra
DFT Calculations converge ok in direct mode but not when integrals are stored incore	1	1467	Apr 16th 2:12 pm Edoapra
mp2 interaction energy	0	1090	Apr 14th 5:25 am Neo

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