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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1883 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!
Started By : Greatqi
6 846 Dec 1st 3:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 1384 Dec 1st 2:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 992 Nov 30th 1:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 999 Nov 29th 3:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 1003 Nov 21st 10:43 am
Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 916 Nov 11th 9:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 629 Nov 10th 10:40 am
Orestis
converged movecs and number of parallel processes
Started By : Zyzhang
2 649 Nov 9th 6:38 pm
Edoapra
Bug during b3lyp optimization
Started By : Rintontin
13 1178 Nov 8th 5:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 1394 Oct 27th 11:41 pm
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 1508 Oct 18th 9:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 1227 Sep 22nd 11:13 am
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1385 Sep 22nd 6:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 1044 Sep 21st 2:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 1012 Sep 21st 2:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 756 Sep 21st 1:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 1871 Sep 21st 1:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 953 Sep 21st 1:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 752 Sep 6th 8:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 895 Sep 1st 11:45 pm
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 650 Aug 28th 6:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 804 Aug 26th 1:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
Started By : Himadride
0 569 Aug 25th 8:53 pm
Himadride
"shm_create" problem running on parallel nodes
Started By : Maxjr
10 884 Aug 16th 5:29 am
Maxjr
Error in IR calculation
Started By : Satvinder singh
1 672 Aug 11th 8:44 am
Edoapra

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