Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 7089 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 9441 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Running NWCHEM on 2 processors
Started By : Apacheco
0 2685 May 10th 5:45 am
Apacheco
QA test fail on the current SVN development version
Started By : Guest -
1 2809 May 5th 12:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
Started By : Lumbrius
2 3723 Apr 20th 2:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
Started By : Xiongxiaogen
1 5179 Apr 14th 9:59 am
Bert
Can't run in parallel with cc basis sets
Started By : Guest -
1 2230 Apr 7th 1:36 pm
Bert
Running NWchem on CentOs
Started By : Ekauf
5 2892 Apr 1st 11:16 am
Bert
Memory allocation
Started By : Romaniz
6 5938 Apr 1st 11:05 am
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
Started By : Rostov
0 3288 Mar 30th 9:03 pm
Rostov
TCE Restart
Started By : Guest -
0 2045 Mar 30th 1:42 am
Guest -
DFT SCF procedure
Started By : Guest -
2 10150 Mar 14th 11:41 am
Guest -
Free energy of a protein.
Started By : Guest -
2 2530 Mar 7th 9:19 pm
Guest -
MP2 on ROHF
Started By : GarciaFHI
1 2230 Mar 2nd 11:04 am
Bert
Using NWchem binaries on various Linux versions
Started By : Guest -
4 2787 Feb 7th 1:48 pm
Bert
Bug related to MAXVECS in TDDFT module
Started By : Guest -
0 1828 Jan 23rd 3:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
Started By : Guest -
4 2928 Jan 21st 11:10 pm
Guest -
DFT optimization error for dimers and Platonic solid
Started By : Shmakov I. A.
0 3128 Jan 21st 7:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
Started By : Xiaoshu
1 3398 Jan 11th 3:10 pm
Guest -
Scaling of processor vs. number of atoms
Started By : Ram
3 2851 Jan 11th 3:01 pm
Bert
how to read in the result MO from the last calculation?
Started By : Guest -
5 2538 Jan 11th 2:46 pm
Bert
Regarding running nwchem
Started By : Deepak1032
3 2750 Jan 8th 10:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
Started By : Antimon
1 1920 Jan 7th 12:18 pm
Antimon
how to print out the force related to each atom
Started By : Dulikai
1 2009 Dec 25th 4:33 pm
Dulikai
How do nwchem parallel run on a single machine
Started By : Javacfish
3 5341 Dec 1st 1:28 pm
Bert
Odd correlation energies for RI-MP2 calculations
Started By : Guest -
13 5237 Nov 24th 8:53 am
Guest -
charges embedding
Started By : Guest -
2 2213 Nov 21st 1:58 pm
Guest -
Convergence criteria for geometry optimization with B3LYP
Started By : Ram
3 11383 Nov 19th 3:28 pm
Ram

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