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
mpirun makes NWChem run 2 or more independent processes
2 3944 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
1 5309 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
1 2347 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
5 2986 Apr 1st 12:16 pm
Bert
Memory allocation
6 6114 Apr 1st 12:05 pm
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
0 3432 Mar 30th 10:03 pm
Rostov
TCE Restart
0 2168 Mar 30th 2:42 am
Guest -
DFT SCF procedure
2 10396 Mar 14th 12:41 pm
Guest -
Free energy of a protein.
2 2647 Mar 7th 10:19 pm
Guest -
MP2 on ROHF
1 2336 Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
4 2921 Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
0 1931 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
4 3050 Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
0 3248 Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
1 3546 Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
3 2984 Jan 11th 4:01 pm
Bert
how to read in the result MO from the last calculation?
5 2657 Jan 11th 3:46 pm
Bert
Regarding running nwchem
3 2882 Jan 8th 11:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
1 2032 Jan 7th 1:18 pm
Antimon
how to print out the force related to each atom
1 2200 Dec 25th 5:33 pm
Dulikai
How do nwchem parallel run on a single machine
3 5561 Dec 1st 2:28 pm
Bert
Odd correlation energies for RI-MP2 calculations
13 5366 Nov 24th 9:53 am
Guest -
charges embedding
2 2367 Nov 21st 2:58 pm
Guest -
Convergence criteria for geometry optimization with B3LYP
3 11658 Nov 19th 4:28 pm
Ram
Run parallel
2 2445 Nov 11th 2:19 am
Guest -
An error occured in the Runtime Database
4 9162 Nov 9th 12:05 pm
Mnahali

Forum >> NWChem's corner >> Running NWChem
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