Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5479 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
sym_map: no match for 1000*op+atom
Started By : Douraku
2 35 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 23 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 81 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 53 Oct 10th 9:20 am
Vladimir
ccsd(t) problem
Started By : Miblyf
1 30 Oct 8th 1:47 am
Miblyf
crystal optimize
Started By : Miblyf
1 53 Oct 5th 4:58 am
Sean
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
0 28 Oct 4th 11:08 pm
Ghoshnaren13
problems in the input file to do geometry optimization calculation using MP4
Started By : Alison.pacheco
0 31 Oct 3rd 5:29 pm
Alison.pacheco
Errors when calculating the frequencies
Started By : Cjinf0614
3 74 Sep 21st 9:58 am
Edoapra
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
17 1696 Sep 9th 8:06 pm
Xiongyan21
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 58 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
Started By : Gumnaam
1 77 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
Started By : Zww9
2 83 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
Started By : Chiensh
0 42 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 49 Aug 28th 4:40 am
Sean
NWChem (development version) on KNL+Infiniband
Started By : Chiensh
1 86 Aug 22nd 8:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
Started By : Chiensh
1 90 Aug 22nd 7:58 pm
Chiensh
NWChem not recognising converged = true
Started By : Jhs5rjs
0 50 Aug 14th 3:20 am
Jhs5rjs
ignore error if movecs file not read
Started By : Jhs5rjs
0 42 Aug 13th 1:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
Started By : NWfmohri
0 41 Aug 11th 8:07 pm
NWfmohri
std input
Started By : P99
0 55 Aug 3rd 4:52 pm
P99
optimization in qmd problem
Started By : Miblyf
1 72 Jul 28th 6:31 am
Sean
TD-DFT
Started By : Chandra
0 63 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
Started By : Gow17
0 69 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 110 Jul 9th 3:18 am
Xiongyan21

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