Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1910 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5485 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
TDDFT error
Started By : Marcel
2 177 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
Started By : Sophia Wu
1 156 Apr 13th 12:30 am
Sophia Wu
CCSD(T) OpenMP Threads
Started By : Chiensh
0 174 Apr 9th 8:27 pm
Chiensh
DPLOT in RT-TDDFT
Started By : Vinayak
2 191 Apr 8th 3:55 am
Vinayak
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 299 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
Started By : Yliu
4 170 Mar 30th 8:50 pm
Yliu
Tosylate ion using pw-dft with pbc
Started By : Apoorv94
0 129 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
Started By : Apoorv94
0 123 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 361 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
Started By : Mikemp
1 198 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
Started By : Deligkaris
0 189 Mar 21st 7:57 am
Deligkaris
DFT Energy failure during calculation
Started By : Kswkoren
2 247 Mar 17th 5:18 pm
Kswkoren
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 175 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 230 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
Started By : Eenjoyzoo
1 738 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
Started By : Sujala
0 215 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
Started By : Yesint
0 204 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
Started By : Rasmus
3 531 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 439 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
Started By : Ashaw
3 286 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 665 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 323 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 445 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
Started By : Greatqi
1 255 Jan 24th 7:58 pm
Edoapra
Metadynamics with NWChem
Started By : Ejjp80
0 445 Jan 14th 2:19 am
Ejjp80

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