Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2513 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Multicore convergence problem
Started By : Extremis
8 1165 Dec 26th 3:44 pm
Extremis
Program received signal SIGSEGV
Started By : Neo
0 872 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
6 917 Dec 1st 4:16 pm
Edoapra
Ri-DFT deviations and error with gradient calculation
Started By : Joachim
3 1568 Dec 1st 3:40 pm
Edoapra
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 1148 Nov 30th 2:04 pm
Dudektria
frequencies: no mirroring in shellfockbld
Started By : Dudektria
5 1113 Nov 29th 4:41 pm
Dudektria
Problem with runnig Nwchem in Linux Mint 18
Started By : Hal
3 1092 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 1026 Nov 11th 10:20 am
Edoapra
Problem with number of atoms in BSSE DFT calculations
Started By : Orestis
2 691 Nov 10th 11:40 am
Orestis
converged movecs and number of parallel processes
Started By : Zyzhang
2 720 Nov 9th 7:38 pm
Edoapra
Bug during b3lyp optimization
Started By : Rintontin
13 1305 Nov 8th 6:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 1524 Oct 28th 12:41 am
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 1728 Oct 18th 10:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 1314 Sep 22nd 12:13 pm
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1468 Sep 22nd 7:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 1165 Sep 21st 3:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 1144 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 864 Sep 21st 2:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 2021 Sep 21st 2:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 1118 Sep 21st 2:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 815 Sep 6th 9:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 969 Sep 2nd 12:45 am
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 693 Aug 28th 7:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 893 Aug 26th 2:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
Started By : Himadride
0 612 Aug 25th 9:53 pm
Himadride

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