Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 574 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 243 Nov 8th 1:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 118 Nov 7th 11:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 173 Nov 7th 11:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 279 Nov 3rd 8:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 174 Nov 2nd 4:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 1718 Nov 1st 12:01 pm
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 297 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 246 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 312 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 243 Oct 10th 9:20 am
Vladimir
crystal optimize
Started By : Miblyf
1 218 Oct 5th 4:58 am
Sean
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
0 139 Oct 4th 11:08 pm
Ghoshnaren13
problems in the input file to do geometry optimization calculation using MP4
Started By : Alison.pacheco
0 190 Oct 3rd 5:29 pm
Alison.pacheco
Errors when calculating the frequencies
Started By : Cjinf0614
3 349 Sep 21st 9:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 253 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
Started By : Gumnaam
1 254 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
Started By : Zww9
2 279 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
Started By : Chiensh
0 302 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 271 Aug 28th 4:40 am
Sean
NWChem (development version) on KNL+Infiniband
Started By : Chiensh
1 272 Aug 22nd 8:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
Started By : Chiensh
1 388 Aug 22nd 7:58 pm
Chiensh
NWChem not recognising converged = true
Started By : Jhs5rjs
0 146 Aug 14th 3:20 am
Jhs5rjs
ignore error if movecs file not read
Started By : Jhs5rjs
0 149 Aug 13th 1:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
Started By : NWfmohri
0 161 Aug 11th 8:07 pm
NWfmohri
std input
Started By : P99
0 203 Aug 3rd 4:52 pm
P99

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