Running NWChem

Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 2513141516171819Next 25Last
Thread Title Replies Views Last Action
How to restart single point energy calculations?
0 1042 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
0 953 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
3 2312 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
3 1530 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
3 1046 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
10 2241 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
1 1077 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
6 2233 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
1 1093 Jan 24th 7:58 pm
Edoapra
Different symmetry group for TCE and geometry optimisation
2 987 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
8 1547 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
0 1197 Dec 23rd 12:24 am
Neo
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
6 1243 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
3 2261 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
5 1827 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
5 1523 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
3 1405 Nov 21st 11:43 am
Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
9 1472 Nov 11th 10:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
2 980 Nov 10th 11:40 am
Orestis
converged movecs and number of parallel processes
2 989 Nov 9th 7:38 pm
Edoapra
Bug during b3lyp optimization
13 1800 Nov 8th 6:00 pm
Edoapra
Docker container for nwchem.
2 2976 Oct 28th 12:41 am
Vladimir
B3LYP-D3(BJ) support for X atoms
2 2569 Oct 18th 10:32 am
Statics
vrange nnbf - Out of memory events?
4 1587 Sep 22nd 12:13 pm
ClickChemist
problem about the setting temperature in car parrinello iteration
3 1768 Sep 22nd 7:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
3 1610 Sep 21st 3:18 pm
Jhammond

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2513141516171819Next 25Last