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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Thread Title Replies Views Last Action
ga_get2eri - cannot allocate buf error
2 3645 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
0 2334 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
0 2792 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
1 2913 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
2 3947 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
1 5311 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
1 2349 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
5 2988 Apr 1st 12:16 pm
Bert
Memory allocation
6 6116 Apr 1st 12:05 pm
Bert
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 -

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