Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1721 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 859 Feb 11th 8:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
Started By : Ashaw
3 638 Feb 11th 6:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1564 Feb 2nd 6:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 699 Feb 2nd 3:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 1268 Jan 28th 12:38 am
DanChQ
Not terminate normally. Thank you very much!
Started By : Greatqi
1 637 Jan 24th 6:58 pm
Edoapra
Metadynamics with NWChem
Started By : Ejjp80
0 994 Jan 14th 1:19 am
Ejjp80
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 642 Dec 29th 5:37 am
Vladimir
Multicore convergence problem
Started By : Extremis
8 1017 Dec 26th 2:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 761 Dec 22nd 11:24 pm
Neo
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
Started By : Greatqi
6 819 Dec 1st 3:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 1311 Dec 1st 2:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 952 Nov 30th 1:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 959 Nov 29th 3:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 974 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
9 878 Nov 11th 9:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 605 Nov 10th 10:40 am
Orestis
converged movecs and number of parallel processes
Started By : Zyzhang
2 632 Nov 9th 6:38 pm
Edoapra
Bug during b3lyp optimization
Started By : Rintontin
13 1133 Nov 8th 5:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 1345 Oct 27th 11:41 pm
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 1436 Oct 18th 9:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 1203 Sep 22nd 11:13 am
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1354 Sep 22nd 6:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 1006 Sep 21st 2:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 971 Sep 21st 2:16 pm
Jhammond

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