Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3198 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5290 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 728 Jan 5th 6:34 am
Sean
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 681 Dec 22nd 12:17 pm
Salle008
Periodic ab initio MD?
Started By : Salle008
0 393 Dec 22nd 12:02 pm
Salle008
Fukui directive does not work
Started By : Anewton
1 641 Nov 28th 10:15 am
Edoapra
What features use Scalapack in NWChem
Started By : LonelySpooky
1 731 Nov 22nd 2:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 1422 Nov 21st 7:32 am
Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 1455 Nov 8th 10:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 884 Nov 8th 1:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 526 Nov 7th 11:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 703 Nov 7th 11:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 778 Nov 3rd 8:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 531 Nov 2nd 4:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 3158 Nov 1st 12:01 pm
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 989 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 658 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 811 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 679 Oct 10th 9:20 am
Vladimir
crystal optimize
Started By : Miblyf
1 643 Oct 5th 4:58 am
Sean
problems in the input file to do geometry optimization calculation using MP4
Started By : Alison.pacheco
0 552 Oct 3rd 5:29 pm
Alison.pacheco
Errors when calculating the frequencies
Started By : Cjinf0614
3 920 Sep 21st 9:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 648 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
Started By : Gumnaam
1 764 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
Started By : Zww9
2 788 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
Started By : Chiensh
0 947 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 680 Aug 28th 4:40 am
Sean

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