| Thread Title |
Replies |
Views |
Last Action |
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
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9 |
1390 |
Nov 11th 10:20 am
Edoapra |
Problem with number of atoms in BSSE DFT calculations
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2 |
915 |
Nov 10th 11:40 am
Orestis |
converged movecs and number of parallel processes
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2 |
928 |
Nov 9th 7:38 pm
Edoapra |
Bug during b3lyp optimization
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13 |
1701 |
Nov 8th 6:00 pm
Edoapra |
Docker container for nwchem.
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2 |
2833 |
Oct 28th 12:41 am
Vladimir |
B3LYP-D3(BJ) support for X atoms
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2 |
2407 |
Oct 18th 10:32 am
Statics |
vrange nnbf - Out of memory events?
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4 |
1519 |
Sep 22nd 12:13 pm
ClickChemist |
problem about the setting temperature in car parrinello iteration
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3 |
1694 |
Sep 22nd 7:13 am
Lujb15 |
running ccsd(t) yields ccsd_t communication error
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3 |
1544 |
Sep 21st 3:18 pm
Jhammond |
restart tce ccsd(t) geometry optimization
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1 |
1556 |
Sep 21st 3:16 pm
Jhammond |
2emet and initial wf from DFT
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2 |
1204 |
Sep 21st 2:58 pm
Jhammond |
NWChem suddenly started to crash with SIGSEGV.
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3 |
2536 |
Sep 21st 2:54 pm
Jhammond |
"ccsd_t: MA error sgl"
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6 |
1603 |
Sep 21st 2:36 pm
Jhammond |
generation of log file
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1 |
1049 |
Sep 6th 9:07 am
Sean |
how to fix cookie missing error-nwchem_6.0
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0 |
1204 |
Sep 2nd 12:45 am
Neo |
Selected CI from a previous MCSCF computation error - 2
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0 |
843 |
Aug 28th 7:20 am
Himadride |
"rtdb_open old failed" on BG/Q when old rtdb file exists
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2 |
1230 |
Aug 26th 2:05 pm
Edoapra |
Selected CI from a previous MCSCF computation error
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0 |
785 |
Aug 25th 9:53 pm
Himadride |
"shm_create" problem running on parallel nodes
|
10 |
1207 |
Aug 16th 6:29 am
Maxjr |
Error in IR calculation
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1 |
1011 |
Aug 11th 9:44 am
Edoapra |
incosistent DFT energies
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2 |
974 |
Aug 10th 5:48 am
Afdemoura |
trouble with M06-2X
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6 |
1494 |
Aug 1st 3:22 am
Faklerus |
DPLOT errors, movecs question
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3 |
1658 |
Jul 28th 12:36 pm
Sean |
How to calculate polarizability
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4 |
1909 |
Jul 27th 5:14 pm
NWfmohri |
running Nwchem in parallel
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4 |
1869 |
Jul 27th 9:55 am
Neo |