Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 175 Dec 14th 1:51 pm
Edoapra

Jump to page 12345678Next 25Last
Thread Title Replies Views Last Action
Trouble with negative frequencies
Started By : ChemHunter
3 50 Jan 19th 6:51 pm
Edoapra
Calculation of SO-Potential from ECP?
Started By : Sparks
4 39 Jan 19th 9:25 am
Sparks
Calculation of SO-Potential from ECP?
Started By : Sparks
0 14 Jan 17th 7:27 am
Sparks
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 39 Jan 16th 3:24 pm
Amalbavera
Issue with NWChem 6.6
Started By : JamesFlores
0 119 Jan 16th 1:05 am
JamesFlores
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
9 170 Jan 12th 8:10 am
Niri
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 35 Jan 11th 10:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 2444 Jan 8th 8:28 pm
Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 36 Jan 5th 5:34 am
Sean
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
2 55 Jan 3rd 6:59 pm
Salle008
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 93 Dec 22nd 11:17 am
Salle008
Periodic ab initio MD?
Started By : Salle008
0 35 Dec 22nd 11:02 am
Salle008
Incorrect Orbital Plot
Started By : Ryan81
0 81 Nov 30th 11:29 am
Ryan81
Fukui directive does not work
Started By : Anewton
1 84 Nov 28th 9:15 am
Edoapra
What features use Scalapack in NWChem
Started By : LonelySpooky
1 95 Nov 22nd 1:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 204 Nov 21st 6:32 am
Xiongyan21
relaxed CCSD density matrix
Started By : Kaunlao
0 62 Nov 13th 10:42 am
Kaunlao
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 84 Nov 8th 9:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 84 Nov 8th 12:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 49 Nov 7th 10:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 65 Nov 7th 10:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 94 Nov 3rd 7:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 114 Nov 2nd 3:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 1363 Nov 1st 11:01 am
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 133 Oct 18th 8:12 pm
Douraku

Forum >> NWChem's corner >> Running NWChem
Jump to page 12345678Next 25Last



Who's here now Members 0 Guests 3 Bots/Crawler 3


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC