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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1902 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Parallelization causes a steep increase in user time
Started By : Yurivict
0 7 Jan 19th 2:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 55 Jan 18th 7:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 3 Jan 18th 6:23 am
Mdsimulationgroup
Problems with negative frequencies
Started By : Sophia.sagala
1 45 Jan 16th 3:12 pm
Edoapra
Excited State Properties?
Started By : Dblinger
0 12 Jan 14th 8:53 am
Dblinger
NWchem running but not writing in output file
Started By : Dkumar.rav
0 10 Jan 14th 1:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1055 Jan 14th 12:47 am
Dkumar.rav
run ccsdt error
Started By : Yangli12
7 340 Jan 13th 9:05 pm
Xiongyan21
*
Started By : Isabelleapo
4 220 Jan 12th 6:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
Started By : Ryan81
11 102 Jan 11th 2:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 26 Jan 8th 10:14 am
Edoapra
QMD to simulate time-resolved IR
Started By : Xiongyan21
1 25 Jan 7th 9:52 am
Xiongyan21
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 21 Jan 3rd 11:40 am
Sean
IPCCSD
Started By : Faklerus
7 364 Dec 28th 7:35 pm
Xiongyan21
DFT Energy failure during calculation
Started By : Kswkoren
4 905 Dec 28th 8:27 am
Sean
Diatomic system energy calculation
Started By : Haplo
1 51 Dec 26th 4:38 am
Sean
CCSD(T) Opt stops at Step 0
Started By : Mdsimulationgroup
1 47 Dec 18th 12:12 pm
Mdsimulationgroup
HF SCF Oscillating and Failling
Started By : Mdsimulationgroup
1 29 Dec 18th 11:20 am
Mdsimulationgroup
Parallelization and Hardware
Started By : Anthozep
0 42 Dec 13th 4:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
Started By : Mdsimulationgroup
3 70 Dec 11th 9:58 am
Edoapra
Output file is not generated along the run
Started By : Juno
0 32 Dec 11th 2:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
Started By : Fulvio.ciriaco
0 43 Dec 7th 12:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 45 Dec 7th 11:22 am
Sean
Restart freq numerical
Started By : LarryVir
2 65 Dec 4th 4:56 am
LarryVir
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 67 Nov 28th 5:36 am
Mdsimulationgroup

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