Running NWChem
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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9996
Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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12333
Dec 14th 2:51 pm
Edoapra
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TCE Restart
0
2106
Mar 30th 2:42 am
Guest -
DFT SCF procedure
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10281
Mar 14th 12:41 pm
Guest -
Free energy of a protein.
2
2586
Mar 7th 10:19 pm
Guest -
MP2 on ROHF
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2274
Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
4
2856
Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
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1875
Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
4
2985
Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
0
3179
Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
1
3476
Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
3
2913
Jan 11th 4:01 pm
Bert
how to read in the result MO from the last calculation?
5
2585
Jan 11th 3:46 pm
Bert
Regarding running nwchem
3
2814
Jan 8th 11:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
1
1963
Jan 7th 1:18 pm
Antimon
how to print out the force related to each atom
1
2099
Dec 25th 5:33 pm
Dulikai
How do nwchem parallel run on a single machine
3
5436
Dec 1st 2:28 pm
Bert
Odd correlation energies for RI-MP2 calculations
13
5294
Nov 24th 9:53 am
Guest -
charges embedding
2
2284
Nov 21st 2:58 pm
Guest -
Convergence criteria for geometry optimization with B3LYP
3
11517
Nov 19th 4:28 pm
Ram
Run parallel
2
2378
Nov 11th 2:19 am
Guest -
An error occured in the Runtime Database
4
8982
Nov 9th 12:05 pm
Mnahali
NP grid error
1
2483
Nov 8th 1:23 pm
Bert
A number of the QA tests fail
1
2827
Nov 4th 3:09 pm
Bert
formaldehyde results
2
2604
Nov 2nd 10:14 am
Annaj
Endless TCGMSG run
2
2773
Oct 28th 4:53 pm
Bert
MPI Error
1
2318
Oct 18th 10:37 am
Guest -
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