Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Tosylate ion using pw-dft with pbc
 0 687 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
 0 646 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
 11 2131 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
 1 1249 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
 0 962 Mar 21st 7:57 am
Deligkaris
Error reading mo vectors depending on number of CPUs
 0 666 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
 6 1176 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
 1 1356 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
 0 970 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
 0 873 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
 3 2212 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
 3 1421 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
 3 987 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
 10 2169 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
 1 1016 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
 6 2105 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
 1 1027 Jan 24th 7:58 pm
Edoapra
Different symmetry group for TCE and geometry optimisation
 2 934 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
 8 1453 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
 0 1141 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 1185 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
 3 2137 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
 5 1690 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
 5 1467 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
 3 1316 Nov 21st 11:43 am
Hal

Forum >> NWChem's corner >> Running NWChem
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