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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2360 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Tosylate ion using pw-dft with pbc
Started By : Apoorv94
0 468 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
Started By : Apoorv94
0 442 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 1269 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
Started By : Mikemp
1 721 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
Started By : Deligkaris
0 740 Mar 21st 7:57 am
Deligkaris
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 472 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 796 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
Started By : Eenjoyzoo
1 1179 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
Started By : Sujala
0 671 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
Started By : Yesint
0 605 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
Started By : Rasmus
3 1719 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 960 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
Started By : Ashaw
3 724 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1767 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 792 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 1421 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
Started By : Greatqi
1 731 Jan 24th 7:58 pm
Edoapra
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 702 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
Started By : Extremis
8 1136 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 851 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
6 894 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 1525 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 1100 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 1082 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 1064 Nov 21st 11:43 am
Hal

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