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Thread Title Replies Views Last Action Forum
Basis Set Exchange website can't be opened
Started By : Anyeyu
2 302 Jun 28th 11:36 am
Edoapra
Feedback
Multi-node DFT convergence problem
Started By : Frank90
6 619 Jun 28th 2:57 am
Frank90
Running NWChem
Compile NWChem with Intel 2017 (MPI + MKL)
Started By : Cyberwolf
4 1338 Jun 23rd 11:45 am
Cyberwolf
Compiling NWChem
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 460 Jun 23rd 2:25 am
Liuwanqi
Running NWChem
Problem in running AlCl3 molecule with symmetry tag.
Started By : Bikash Patra
4 332 Jun 15th 10:13 am
Bikash Patra
General Topics
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 292 Jun 12th 1:12 pm
Benderwm
Running NWChem
number of correlated electrons
Started By : Caoz
3 409 Jun 8th 3:11 am
Caoz
General Topics
A error about convergence criteria in ecp calculation
Started By : Liuwanqi
2 475 May 31st 7:21 pm
Liuwanqi
Running NWChem
Problem with downloading patch HFmke.patch.gz
Started By : Swsides
1 528 May 22nd 2:25 pm
Edoapra
Compiling NWChem
Pople basis sets in NWChem 6.6
Started By : Mintmire
4 698 May 12th 10:00 am
Mintmire
General BSE Topics
Undefined references for nwchem6.6 on ubuntu 16.04
Started By : Jhelfferich
2 696 Apr 25th 10:07 pm
Jhelfferich
Compiling NWChem
DFT with Cuda
Started By : Faklerus
1 632 Apr 20th 11:04 am
Edoapra
Running NWChem
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 280 Apr 18th 6:13 am
Gutow
Running NWChem
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 616 Apr 14th 7:23 pm
Jianyong Yuan
General Topics
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 457 Apr 13th 6:39 am
Kswkoren
Running NWChem
different basis set by list of atoms
Started By : Marcel
2 861 Apr 12th 12:54 pm
Marcel
General BSE Topics
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 774 Apr 7th 9:44 pm
Chiensh
Running NWChem
Compilation with OpenMPI
Started By : Chiensh
9 783 Apr 7th 11:10 am
Edoapra
Compiling NWChem
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 794 Mar 28th 6:49 pm
Gougourun
Running NWChem
newbie Centos7 install
Started By : Mikemp
1 436 Mar 27th 3:11 pm
Edoapra
Running NWChem
quick question RE:Spin-orbit ECPs (Stuttgart)
Started By : Spinor
1 602 Mar 13th 12:34 pm
Edoapra
General BSE Topics
Problem with optimization
Started By : Dudektria
3 1418 Mar 3rd 5:55 am
Dudektria
NWChem functionality
Improper compilation causes memory error during running nwchem
Started By : DanChQ
13 1379 Mar 1st 3:02 am
DanChQ
Compiling NWChem
Problem in running NWChem.
Started By : Bikash Patra
3 598 Feb 27th 11:03 am
Bikash Patra
Compiling NWChem
Problem when computing giao shieldings
Started By : Armando
4 500 Feb 22nd 7:41 am
Armando
General Topics
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