| Thread Title |
Replies |
Views |
Last Action |
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
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1 |
412 |
Feb 4th 11:03 am
Edoapra |
Constrain unit cell angle during optimization?
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0 |
333 |
Feb 1st 5:52 am
Mdsimulationgroup |
IPCCSD
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8 |
932 |
Jan 29th 6:18 pm
Xiongyan21 |
Planewave Band Calculation Density of States - what are the columns?
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0 |
310 |
Jan 29th 12:22 pm
Mdsimulationgroup |
NWPW - Cutoff doubles during SCF
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0 |
362 |
Jan 24th 6:46 am
Mdsimulationgroup |
Parallelization causes a steep increase in user time
|
0 |
315 |
Jan 19th 3:07 am
Yurivict |
CCSDT calculation of F2 at twice equilibrium distance cannot converge
|
4 |
653 |
Jan 18th 8:53 am
Xiongyan21 |
M06-L with Grimme DFT-D3 in NWPW?
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0 |
319 |
Jan 18th 7:23 am
Mdsimulationgroup |
Excited State Properties?
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0 |
338 |
Jan 14th 9:53 am
Dblinger |
NWchem running but not writing in output file
|
0 |
359 |
Jan 14th 2:11 am
Dkumar.rav |
How to generate an output file during a parallel run on MAC OS X
|
3 |
2306 |
Jan 14th 1:47 am
Dkumar.rav |
run ccsdt error
|
7 |
891 |
Jan 13th 10:05 pm
Xiongyan21 |
*
|
4 |
734 |
Jan 12th 7:13 am
Xiongyan21 |
Get error: Last System Error Message from Task 0:: No such file or directory
|
11 |
394 |
Jan 11th 3:43 pm
Edoapra |
Which keyword let qmmm_freq.nw restart?
|
2 |
449 |
Jan 8th 11:14 am
Edoapra |
movecs_write: ma failed error when doing TDDFT
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1 |
491 |
Jan 3rd 12:40 pm
Sean |
DFT Energy failure during calculation
|
4 |
1796 |
Dec 28th 9:27 am
Sean |
Diatomic system energy calculation
|
1 |
446 |
Dec 26th 5:38 am
Sean |
CCSD(T) Opt stops at Step 0
|
1 |
387 |
Dec 18th 1:12 pm
Mdsimulationgroup |
HF SCF Oscillating and Failling
|
1 |
329 |
Dec 18th 12:20 pm
Mdsimulationgroup |
Parallelization and Hardware
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0 |
372 |
Dec 13th 5:26 pm
Anthozep |
TDDFT Error with "xc new m06-2x"
|
3 |
495 |
Dec 11th 10:58 am
Edoapra |
Output file is not generated along the run
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0 |
308 |
Dec 11th 3:29 am
Juno |
bug on geometry adjust: cannot set symmetry or disable autorecognition
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0 |
369 |
Dec 7th 1:57 pm
Fulvio.ciriaco |
RT-TDDFT Molecular Orientation
|
1 |
454 |
Dec 7th 12:22 pm
Sean |