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
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
Ubuntu 18	1	703	Feb 28th 12:07 pm Edoapra
Problems with running dntmc calculation	1	386	Feb 26th 5:11 pm Kirill96
TCE gives different energies compared to non-TCE CC calculations	1	489	Feb 24th 2:36 am Xiongyan21
Frequency Analysis Grid Density Problem	14	1321	Feb 21st 4:54 am Sparks
Receiving Error 3 on ccsdt(2)_q calculation in tce module	1	494	Feb 20th 4:25 pm Edoapra
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...	1	503	Feb 15th 4:44 pm Edoapra
Projecting small basis with ECP?	3	462	Feb 12th 11:35 am Edoapra
An error with CCSD(T)/CCPVQZ Single point energy through TCE	1	607	Feb 6th 1:58 am Xiongyan21
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??	1	485	Feb 4th 11:03 am Edoapra
Constrain unit cell angle during optimization?	0	397	Feb 1st 5:52 am Mdsimulationgroup
IPCCSD	8	997	Jan 29th 6:18 pm Xiongyan21
Planewave Band Calculation Density of States - what are the columns?	0	381	Jan 29th 12:22 pm Mdsimulationgroup
NWPW - Cutoff doubles during SCF	0	420	Jan 24th 6:46 am Mdsimulationgroup
Parallelization causes a steep increase in user time	0	365	Jan 19th 3:07 am Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge	4	742	Jan 18th 8:53 am Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?	0	399	Jan 18th 7:23 am Mdsimulationgroup
Excited State Properties?	0	385	Jan 14th 9:53 am Dblinger
NWchem running but not writing in output file	0	440	Jan 14th 2:11 am Dkumar.rav
How to generate an output file during a parallel run on MAC OS X	3	2430	Jan 14th 1:47 am Dkumar.rav
run ccsdt error	7	961	Jan 13th 10:05 pm Xiongyan21

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