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DFT with Cuda
Started By : Faklerus
1 289 Apr 20th 10:04 am
Edoapra
Running NWChem
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 173 Apr 18th 5:13 am
Gutow
Running NWChem
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 357 Apr 14th 6:23 pm
Jianyong Yuan
General Topics
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 244 Apr 13th 5:39 am
Kswkoren
Running NWChem
different basis set by list of atoms
Started By : Marcel
2 519 Apr 12th 11:54 am
Marcel
General BSE Topics
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 373 Apr 7th 8:44 pm
Chiensh
Running NWChem
Compilation with OpenMPI
Started By : Chiensh
9 388 Apr 7th 10:10 am
Edoapra
Compiling NWChem
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 416 Mar 28th 5:49 pm
Gougourun
Running NWChem
newbie Centos7 install
Started By : Mikemp
1 250 Mar 27th 2:11 pm
Edoapra
Running NWChem
quick question RE:Spin-orbit ECPs (Stuttgart)
Started By : Spinor
1 275 Mar 13th 11:34 am
Edoapra
General BSE Topics
Problem with optimization
Started By : Dudektria
3 879 Mar 3rd 4:55 am
Dudektria
NWChem functionality
Improper compilation causes memory error during running nwchem
Started By : DanChQ
13 780 Mar 1st 2:02 am
DanChQ
Compiling NWChem
Problem in running NWChem.
Started By : Bikash Patra
3 384 Feb 27th 10:03 am
Bikash Patra
Compiling NWChem
Problem when computing giao shieldings
Started By : Armando
4 348 Feb 22nd 6:41 am
Armando
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 597 Feb 11th 9:29 pm
Toshiharu Higuchi
NWChem functionality
Cannot get RODFT calculations to run.
Started By : Ashaw
3 328 Feb 11th 6:31 am
Xiongyan21
Running NWChem
MPI errors Centos 7.3
Started By : Deej
4 520 Feb 8th 11:25 am
Deej
Compiling NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4764 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 769 Feb 2nd 6:18 am
Xiongyan21
Running NWChem
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 556 Jan 28th 12:38 am
DanChQ
Running NWChem
problem " eafsize "
Started By : Lilabdb
2 1663 Jan 25th 2:10 pm
Yywalnut
General Topics
Not terminate normally. Thank you very much!
Started By : Greatqi
1 294 Jan 24th 6:58 pm
Edoapra
Running NWChem
dplot got all zero densities
Started By : Ytang
2 277 Jan 24th 6:15 pm
Ytang
General Topics
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 347 Jan 20th 2:24 pm
DSVA
General Topics
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 340 Jan 19th 6:33 pm
Rangsiman
General Topics
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