| Thread Title |
Replies |
Views |
Last Action |
MPI error when running Metadynamics example
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2 |
932 |
Jan 31st 4:41 pm
Salle008 |
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
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6 |
1058 |
Jan 31st 4:40 pm
Salle008 |
Using the PW86 + PBE XC functional with XDM in nwchem
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1 |
633 |
Jan 29th 7:15 am
Gh3orghiu |
DFT-D3 calculations are failing
|
2 |
752 |
Jan 29th 4:30 am
Mizuchi |
Periodic Boundary Condition
|
1 |
1189 |
Jan 23rd 7:11 am
Sean |
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM
|
1 |
885 |
Jan 22nd 10:35 am
Edoapra |
Calculation of SO-Potential from ECP?
|
4 |
779 |
Jan 19th 10:25 am
Sparks |
Calculation of SO-Potential from ECP?
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0 |
557 |
Jan 17th 8:27 am
Sparks |
Dunning's aug-cc basis set convergence
|
5 |
1257 |
Jan 16th 4:24 pm
Amalbavera |
Issue with NWChem 6.6
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0 |
1244 |
Jan 16th 2:05 am
JamesFlores |
nwxc_input is not in this build of NWChem
|
1 |
783 |
Jan 11th 11:53 pm
Xiongyan21 |
Convergence problems with Au cluster1 2
|
19 |
8159 |
Jan 8th 9:28 pm
Xiongyan21 |
Start an NVE simulation from the last frame of NVT trajectory?
|
1 |
905 |
Jan 5th 6:34 am
Sean |
Resuming NVT QMD simulation from last step completed
|
2 |
840 |
Dec 22nd 12:17 pm
Salle008 |
Periodic ab initio MD?
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0 |
546 |
Dec 22nd 12:02 pm
Salle008 |
Fukui directive does not work
|
1 |
847 |
Nov 28th 10:15 am
Edoapra |
What features use Scalapack in NWChem
|
1 |
969 |
Nov 22nd 2:39 pm
Edoapra |
CCSD(T) - error for scandium (quartet) energy calculation
|
9 |
1727 |
Nov 21st 7:32 am
Xiongyan21 |
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
|
2 |
1638 |
Nov 8th 10:54 pm
Sriram.gs.1987 |
BSSE/ghost atom calculations with DFT-D3
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2 |
1182 |
Nov 8th 1:37 am
Snoop |
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
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1 |
676 |
Nov 7th 11:43 am
Niri |
Different MPI, different "Max. records in file"
|
1 |
943 |
Nov 7th 11:17 am
Edoapra |
Running benzene example
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0 |
960 |
Nov 3rd 8:13 pm
Azwaj11 |
How to add boundary conditions to a part of the system in nwpw model
|
1 |
698 |
Nov 2nd 4:30 am
Sean |
Problems with CDFT and Becke populations (NWChem 6.6)
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4 |
4069 |
Nov 1st 12:01 pm
MMassen |
sym_map: no match for 1000*op+atom
|
2 |
1253 |
Oct 18th 9:12 pm
Douraku |