Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1378 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
DFT Energy failure during calculation
Started By : Kswkoren
2 728 Mar 17th 5:18 pm
Kswkoren
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 361 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 594 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
Started By : Eenjoyzoo
1 1082 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
Started By : Sujala
0 544 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
Started By : Yesint
0 487 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
Started By : Rasmus
3 1497 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 786 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
Started By : Ashaw
3 571 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1432 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 642 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 1139 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
Started By : Greatqi
1 572 Jan 24th 7:58 pm
Edoapra
Metadynamics with NWChem
Started By : Ejjp80
0 908 Jan 14th 2:19 am
Ejjp80
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 599 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
Started By : Extremis
8 943 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 684 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!
Started By : Greatqi
6 749 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 1180 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 845 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 877 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 919 Nov 21st 11:43 am
Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 787 Nov 11th 10:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 537 Nov 10th 11:40 am
Orestis
converged movecs and number of parallel processes
Started By : Zyzhang
2 589 Nov 9th 7:38 pm
Edoapra

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