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Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 130 Jun 12th 1:12 pm
Benderwm
Running NWChem
number of correlated electrons
Started By : Caoz
3 161 Jun 8th 3:11 am
Caoz
General Topics
A error about convergence criteria in ecp calculation
Started By : Liuwanqi
2 201 May 31st 7:21 pm
Liuwanqi
Running NWChem
Pople basis sets in NWChem 6.6
Started By : Mintmire
4 261 May 24th 12:12 pm
Mintmire
General BSE Topics
Problem with downloading patch HFmke.patch.gz
Started By : Swsides
1 151 May 22nd 2:25 pm
Edoapra
Compiling NWChem
Undefined references for nwchem6.6 on ubuntu 16.04
Started By : Jhelfferich
2 303 Apr 25th 10:07 pm
Jhelfferich
Compiling NWChem
DFT with Cuda
Started By : Faklerus
1 230 Apr 20th 11:04 am
Edoapra
Running NWChem
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 152 Apr 18th 6:13 am
Gutow
Running NWChem
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 315 Apr 14th 7:23 pm
Jianyong Yuan
General Topics
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 214 Apr 13th 6:39 am
Kswkoren
Running NWChem
different basis set by list of atoms
Started By : Marcel
2 458 Apr 12th 12:54 pm
Marcel
General BSE Topics
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 295 Apr 7th 9:44 pm
Chiensh
Running NWChem
Compilation with OpenMPI
Started By : Chiensh
9 315 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
11 360 Mar 28th 6:49 pm
Gougourun
Running NWChem
newbie Centos7 install
Started By : Mikemp
1 198 Mar 27th 3:11 pm
Edoapra
Running NWChem
quick question RE:Spin-orbit ECPs (Stuttgart)
Started By : Spinor
1 247 Mar 13th 12:34 pm
Edoapra
General BSE Topics
Problem with optimization
Started By : Dudektria
3 652 Mar 3rd 5:55 am
Dudektria
NWChem functionality
Improper compilation causes memory error during running nwchem
Started By : DanChQ
13 652 Mar 1st 3:02 am
DanChQ
Compiling NWChem
Problem in running NWChem.
Started By : Bikash Patra
3 332 Feb 27th 11:03 am
Bikash Patra
Compiling NWChem
Problem when computing giao shieldings
Started By : Armando
4 302 Feb 22nd 7:41 am
Armando
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 483 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
Cannot get RODFT calculations to run.
Started By : Ashaw
3 280 Feb 11th 7:31 am
Xiongyan21
Running NWChem
MPI errors Centos 7.3
Started By : Deej
4 428 Feb 8th 12:25 pm
Deej
Compiling NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4298 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 659 Feb 2nd 7:18 am
Xiongyan21
Running NWChem
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