Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1367 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Optimizing internal coordinates
Started By : Guest -
1 1869 Oct 11th 4:57 pm
Bert
TCE error ival=4 problem
Started By : Guest -
10 3160 Oct 10th 10:51 am
Bert
fatal error in geom_calc_dihedral
Started By : Zhangjason
1 1640 Oct 5th 1:34 pm
Huub van Dam
basis set for Vanadium
Started By : Bock788
1 1977 Oct 5th 12:52 pm
Bert
6-311g(3d,3p)
Started By : PhiJ
0 1925 Sep 19th 4:50 am
PhiJ
NWCHEM_BASIS_LIBRARY not defined in bin/nwdef.csh
Started By : Guest -
4 6195 Sep 15th 9:01 pm
Guest -
basis libraries in nwchem
Started By : Guest -
1 2491 Sep 2nd 3:11 pm
Bert
Convergence of LR-CCSD calculation
Started By : Vvgobre
2 1905 Aug 23rd 11:24 am
Vvgobre
NWPW Optimization Fail to Converge for a Tutorial Job
Started By : Chiensh
3 2945 Aug 19th 4:56 pm
Guest -
ARMCI issues while running
Started By : Ssk87
3 2617 Aug 19th 3:21 pm
Bert
Problem of running NWchem6.0
Started By : C00jsh00
1 2312 Aug 16th 4:55 pm
C00jsh00
Difficulties using the esp module
Started By : Guest -
2 1846 Aug 16th 9:39 am
Guest -
ARMCI infiniband issues x86 intel
Started By : Ssk87
4 4748 Aug 9th 12:27 pm
Ssk87
Breaking symmetry in DFT singlet state calculation
Started By : Guest -
7 4133 Jul 26th 6:09 am
Guest -
Input file for GaAs geometry optimization
Started By : Guest -
10 4493 Jul 18th 2:28 pm
Bert
NWChem over Gigabit Ethernet
Started By : Guest -
3 2997 Jul 18th 2:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
Started By : MCZoerb
1 3264 Jul 6th 5:19 pm
Bert
Armci error 260 cond:0
Started By : Annaj
12 7907 Jul 6th 3:24 pm
Bert
Welcome..
Started By : WikiSysop
2 1856 Jun 9th 3:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
Started By : Chiensh
0 1921 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
Started By : Guest -
2 3295 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
Started By : Diegoarmino
0 1961 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
Started By : Apacheco
0 2462 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
Started By : Guest -
1 2567 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
Started By : Lumbrius
2 3129 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
Started By : Xiongxiaogen
1 4895 Apr 14th 10:59 am
Bert

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