Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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WARNING:armci_set_mem_offset: offset changed 0 to -2097152
0 3434 Mar 30th 10:03 pm
Rostov
TCE Restart
0 2170 Mar 30th 2:42 am
Guest -
DFT SCF procedure
2 10398 Mar 14th 12:41 pm
Guest -
Free energy of a protein.
2 2649 Mar 7th 10:19 pm
Guest -
MP2 on ROHF
1 2338 Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
4 2923 Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
0 1933 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
4 3052 Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
0 3250 Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
1 3548 Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
3 2986 Jan 11th 4:01 pm
Bert
how to read in the result MO from the last calculation?
5 2659 Jan 11th 3:46 pm
Bert
Regarding running nwchem
3 2884 Jan 8th 11:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
1 2034 Jan 7th 1:18 pm
Antimon
how to print out the force related to each atom
1 2202 Dec 25th 5:33 pm
Dulikai
How do nwchem parallel run on a single machine
3 5563 Dec 1st 2:28 pm
Bert
Odd correlation energies for RI-MP2 calculations
13 5368 Nov 24th 9:53 am
Guest -
charges embedding
2 2369 Nov 21st 2:58 pm
Guest -
Convergence criteria for geometry optimization with B3LYP
3 11660 Nov 19th 4:28 pm
Ram
Run parallel
2 2447 Nov 11th 2:19 am
Guest -
An error occured in the Runtime Database
4 9164 Nov 9th 12:05 pm
Mnahali
NP grid error
1 2565 Nov 8th 1:23 pm
Bert
A number of the QA tests fail
1 2917 Nov 4th 3:09 pm
Bert
formaldehyde results
2 2684 Nov 2nd 10:14 am
Annaj
Endless TCGMSG run
2 2854 Oct 28th 4:53 pm
Bert
MPI Error
1 2366 Oct 18th 10:37 am
Guest -

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