Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1910 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5486 Oct 20th 4:12 pm
Edoapra

Jump to page 1Prev 25
Thread Title Replies Views Last Action
Bug related to MAXVECS in TDDFT module
Started By : Guest -
0 1462 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
Started By : Guest -
4 2454 Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
Started By : Shmakov I. A.
0 2515 Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
Started By : Xiaoshu
1 2593 Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
Started By : Ram
3 2301 Jan 11th 4:01 pm
Bert
how to read in the result MO from the last calculation?
Started By : Guest -
5 2048 Jan 11th 3:46 pm
Bert
Regarding running nwchem
Started By : Deepak1032
3 2321 Jan 8th 11:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
Started By : Antimon
1 1417 Jan 7th 1:18 pm
Antimon
how to print out the force related to each atom
Started By : Dulikai
1 1565 Dec 25th 5:33 pm
Dulikai
How do nwchem parallel run on a single machine
Started By : Javacfish
3 3843 Dec 1st 2:28 pm
Bert
Odd correlation energies for RI-MP2 calculations
Started By : Guest -
13 4476 Nov 24th 9:53 am
Guest -
charges embedding
Started By : Guest -
2 1695 Nov 21st 2:58 pm
Guest -
Convergence criteria for geometry optimization with B3LYP
Started By : Ram
3 9891 Nov 19th 4:28 pm
Ram
Run parallel
Started By : Guest -
2 1769 Nov 11th 2:19 am
Guest -
An error occured in the Runtime Database
Started By : Mnahali
4 5611 Nov 9th 12:05 pm
Mnahali
NP grid error
Started By : SurfStudent
1 1877 Nov 8th 1:23 pm
Bert
A number of the QA tests fail
Started By : Guest -
1 2096 Nov 4th 3:09 pm
Bert
formaldehyde results
Started By : Annaj
2 1942 Nov 2nd 10:14 am
Annaj
Endless TCGMSG run
Started By : Guest -
2 2218 Oct 28th 4:53 pm
Bert
MPI Error
Started By : Guest -
1 1794 Oct 18th 10:37 am
Guest -

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