Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5483 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 283 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
Started By : Extremis
8 417 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 328 Dec 23rd 12:24 am
Neo
CCSD 2emet 9 returns error
Started By : Vladimir
3 375 Dec 6th 9:57 am
Karol
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
Started By : Greatqi
6 349 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 433 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 318 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 379 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 456 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
9 364 Nov 11th 10:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 254 Nov 10th 11:40 am
Orestis
converged movecs and number of parallel processes
Started By : Zyzhang
2 293 Nov 9th 7:38 pm
Edoapra
Bug during b3lyp optimization
Started By : Rintontin
13 508 Nov 8th 6:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 509 Oct 28th 12:41 am
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 668 Oct 18th 10:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 530 Sep 22nd 12:13 pm
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 800 Sep 22nd 7:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 614 Sep 21st 3:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 578 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 344 Sep 21st 2:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 891 Sep 21st 2:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 410 Sep 21st 2:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 349 Sep 6th 9:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 335 Sep 2nd 12:45 am
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 317 Aug 28th 7:20 am
Himadride

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