Running NWChem

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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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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
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

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