| Thread Title |
Replies |
Views |
Last Action |
Tosylate ion using pw-dft with pbc
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0 |
687 |
Mar 30th 7:10 am
Apoorv94 |
Wrong geometry of ru complex with pbc using pw-dft
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0 |
646 |
Mar 30th 7:05 am
Apoorv94 |
When using DFT, an error occur while trying to read or write to disk space
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11 |
2131 |
Mar 28th 6:49 pm
Gougourun |
newbie Centos7 install
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1 |
1249 |
Mar 27th 3:11 pm
Edoapra |
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
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0 |
962 |
Mar 21st 7:57 am
Deligkaris |
Error reading mo vectors depending on number of CPUs
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0 |
666 |
Mar 15th 11:13 am
Alvert92 |
Why TDDFT doesn't work even after running too long time
|
6 |
1176 |
Mar 14th 12:14 pm
Sean |
dplot problem in real-time tddft
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1 |
1356 |
Mar 12th 9:52 pm
Vinayak |
How to restart single point energy calculations?
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0 |
970 |
Mar 7th 10:29 am
Sujala |
Misterious NaN in PSPW calclation
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0 |
873 |
Feb 22nd 10:20 am
Yesint |
Spin contamination for calculations including iron
|
3 |
2212 |
Feb 17th 10:47 am
Sean |
CCSD(T) calculation with fraction occupation numbers
|
3 |
1421 |
Feb 11th 9:50 pm
Xiongyan21 |
Cannot get RODFT calculations to run.
|
3 |
987 |
Feb 11th 7:31 am
Xiongyan21 |
NWCHEM Cannot Run On the Environment Although It Is Built
|
10 |
2169 |
Feb 2nd 7:18 am
Xiongyan21 |
QA test dft_he2+ fails on macOS Sierra 10.12.2
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1 |
1016 |
Feb 2nd 4:04 am
Xiongyan21 |
Simple input file convergence problem: scf optimize failed
|
6 |
2105 |
Jan 28th 1:38 am
DanChQ |
Not terminate normally. Thank you very much!
|
1 |
1027 |
Jan 24th 7:58 pm
Edoapra |
Different symmetry group for TCE and geometry optimisation
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2 |
934 |
Dec 29th 6:37 am
Vladimir |
Multicore convergence problem
|
8 |
1453 |
Dec 26th 3:44 pm
Extremis |
Program received signal SIGSEGV
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0 |
1141 |
Dec 23rd 12:24 am
Neo |
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
|
6 |
1185 |
Dec 1st 4:16 pm
Edoapra |
Ri-DFT deviations and error with gradient calculation
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3 |
2137 |
Dec 1st 3:40 pm
Edoapra |
RT-TDDFT with water (based on a tutorial) not working
|
5 |
1690 |
Nov 30th 2:04 pm
Dudektria |
frequencies: no mirroring in shellfockbld
|
5 |
1467 |
Nov 29th 4:41 pm
Dudektria |
Problem with runnig Nwchem in Linux Mint 18
|
3 |
1316 |
Nov 21st 11:43 am
Hal |