Running NWChem

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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 351 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2052 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2178 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5665 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
DFT Energy failure during calculation
Started By : Kswkoren
2 303 Mar 17th 4:18 pm
Kswkoren
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 202 Mar 15th 10:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 273 Mar 14th 11:14 am
Sean
dplot problem in real-time tddft
Started By : Eenjoyzoo
1 774 Mar 12th 8:52 pm
Vinayak
How to restart single point energy calculations?
Started By : Sujala
0 269 Mar 7th 9:29 am
Sujala
Misterious NaN in PSPW calclation
Started By : Yesint
0 240 Feb 22nd 9:20 am
Yesint
Spin contamination for calculations including iron
Started By : Rasmus
3 585 Feb 17th 9:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 503 Feb 11th 8:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
Started By : Ashaw
3 325 Feb 11th 6:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 764 Feb 2nd 6:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 354 Feb 2nd 3:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 544 Jan 28th 12:38 am
DanChQ
Not terminate normally. Thank you very much!
Started By : Greatqi
1 293 Jan 24th 6:58 pm
Edoapra
Metadynamics with NWChem
Started By : Ejjp80
0 523 Jan 14th 1:19 am
Ejjp80
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 331 Dec 29th 5:37 am
Vladimir
Multicore convergence problem
Started By : Extremis
8 506 Dec 26th 2:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 383 Dec 22nd 11:24 pm
Neo
CCSD 2emet 9 returns error
Started By : Vladimir
3 442 Dec 6th 8:57 am
Karol
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
Started By : Greatqi
6 398 Dec 1st 3:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 512 Dec 1st 2:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 380 Nov 30th 1:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 438 Nov 29th 3:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 510 Nov 21st 10:43 am
Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 413 Nov 11th 9:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 289 Nov 10th 10:40 am
Orestis

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