Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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NWCHEM_BASIS_LIBRARY not defined in bin/nwdef.csh
 4 7065 Sep 15th 9:01 pm
Guest -
basis libraries in nwchem
 1 2799 Sep 2nd 3:11 pm
Bert
Convergence of LR-CCSD calculation
 2 2169 Aug 23rd 11:24 am
Vvgobre
NWPW Optimization Fail to Converge for a Tutorial Job
 3 3518 Aug 19th 4:56 pm
Guest -
ARMCI issues while running
 3 2933 Aug 19th 3:21 pm
Bert
Problem of running NWchem6.0
 1 2549 Aug 16th 4:55 pm
C00jsh00
Difficulties using the esp module
 2 2097 Aug 16th 9:39 am
Guest -
ARMCI infiniband issues x86 intel
 4 5224 Aug 9th 12:27 pm
Ssk87
Breaking symmetry in DFT singlet state calculation
 7 4690 Jul 26th 6:09 am
Guest -
Input file for GaAs geometry optimization
 10 5079 Jul 18th 2:28 pm
Bert
NWChem over Gigabit Ethernet
 3 3298 Jul 18th 2:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
 1 3681 Jul 6th 5:19 pm
Bert
Armci error 260 cond:0
 12 8643 Jul 6th 3:24 pm
Bert
Welcome..
 2 2092 Jun 9th 3:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
 0 2394 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
 2 3598 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
 0 2262 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
 0 2734 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
 1 2860 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
 2 3846 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
 1 5236 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
 1 2271 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
 5 2935 Apr 1st 12:16 pm
Bert
Memory allocation
 6 6008 Apr 1st 12:05 pm
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
 0 3351 Mar 30th 10:03 pm
Rostov

Forum >> NWChem's corner >> Running NWChem
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