| Thread Title |
Replies |
Views |
Last Action |
How to restart CPMD Metadynamics on NWChem?
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0 |
256 |
May 17th 1:01 pm
Florianj |
Missing library for nwpw calculation
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0 |
302 |
May 9th 1:09 pm
Oka |
How to construct SCAN0
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4 |
398 |
May 9th 7:57 am
Goose99 |
Ensemble
|
1 |
1099 |
May 2nd 7:06 am
Bb2n18 |
CDFT: Unable to improve the multipliers during geometry optimization
|
1 |
318 |
May 1st 2:47 pm
Aaronchen0316 |
Why adding an independent job changes the following calculation?
|
0 |
322 |
Apr 22nd 2:31 pm
Taishanzhu |
Raman calculation failed at Hessian
|
1 |
416 |
Apr 9th 10:57 am
Edoapra |
molecular dynamics output file
|
3 |
3101 |
Apr 8th 4:40 am
Bb2n18 |
NaN problem with m-GGA (TPSS)
|
3 |
517 |
Apr 5th 1:51 pm
Jcpkato |
Possible to restart CCSD or CCSDT TCE calculations?
|
3 |
501 |
Apr 3rd 5:48 pm
Xiongyan21 |
DPLOT in RT-TDDFT
|
6 |
2218 |
Mar 25th 11:08 am
Sean |
Q-HOP MD simulation
|
0 |
385 |
Mar 11th 4:53 am
Josemanuel |
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
|
11 |
1680 |
Mar 10th 8:57 am
Xiongyan21 |
release constrained coordinates
|
0 |
378 |
Mar 7th 2:11 pm
Sibolin |
Convergence problem for gold cluster (electrode)
|
1 |
404 |
Mar 5th 3:01 pm
Edoapra |
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
|
3 |
750 |
Mar 4th 9:18 pm
Xiongyan21 |
Failed convergence during ZORA property calculation
|
2 |
966 |
Mar 1st 8:42 am
Fperras |
Ubuntu 18
|
1 |
593 |
Feb 28th 12:07 pm
Edoapra |
Problems with running dntmc calculation
|
1 |
323 |
Feb 26th 5:11 pm
Kirill96 |
TCE gives different energies compared to non-TCE CC calculations
|
1 |
418 |
Feb 24th 2:36 am
Xiongyan21 |
Frequency Analysis Grid Density Problem
|
14 |
1200 |
Feb 21st 4:54 am
Sparks |
Receiving Error 3 on ccsdt(2)_q calculation in tce module
|
1 |
425 |
Feb 20th 4:25 pm
Edoapra |
NMR spin-spin coupling calculation error - 0:nga_acc_common:cannot locate region: fca matrix...
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1 |
420 |
Feb 15th 4:44 pm
Edoapra |
Projecting small basis with ECP?
|
3 |
370 |
Feb 12th 11:35 am
Edoapra |
An error with CCSD(T)/CCPVQZ Single point energy through TCE
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1 |
529 |
Feb 6th 1:58 am
Xiongyan21 |