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NWChem 6.6 -segmentation fault
Started By : Akrish
2 37 Dec 10th 9:33 pm
Akrish
Compiling NWChem
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
6 2170 Dec 10th 2:17 am
Eddie007
Feedback
Bug in density Laplacian calculation in nwdft
Started By : Dmejiar
2 27 Dec 8th 8:46 am
Dmejiar
Feedback
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 83 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
M06-2x and DISP v.4
Started By : Lmihael
3 78 Dec 4th 12:40 pm
Edoapra
NWChem functionality
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 334 Dec 3rd 3:06 pm
Edoapra
General Topics
Fukui directive does not work
Started By : Anewton
1 37 Nov 28th 9:15 am
Edoapra
Running NWChem
What features use Scalapack in NWChem
Started By : LonelySpooky
1 51 Nov 22nd 1:39 pm
Edoapra
Running NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 193 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 115 Nov 21st 6:32 am
Xiongyan21
Running NWChem
def2-QZVP basis set discrepancy in the BSE PNNL compared with the COSMOLOGIC basis set repository
Started By : Alexbalboa
1 57 Nov 16th 3:41 pm
Edoapra
General BSE Topics
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 50 Nov 8th 9:54 pm
Sriram.gs.1987
Running NWChem
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 59 Nov 8th 12:37 am
Snoop
Running NWChem
Different MPI, different "Max. records in file"
Started By : Jfredin
1 35 Nov 7th 10:17 am
Edoapra
Running NWChem
cvr_scaling bug in zcoord
Started By : Sandile5
1 67 Nov 6th 12:18 pm
Edoapra
General Topics
Difficulties uploading basis sets to the BSE
Started By : Aoterodelaroza
4 57 Nov 3rd 3:36 pm
Aoterodelaroza
General BSE Topics
Compile only TCE part in NWChem
Started By : Kaunlao
1 36 Nov 3rd 11:11 am
Edoapra
Compiling NWChem
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 177 Nov 2nd 5:40 pm
Edoapra
General Topics
cosmoP.fh: No such file or directory
Started By : Azwaj11
1 63 Oct 26th 8:43 am
Edoapra
Compiling NWChem
sym_map: no match for 1000*op+atom
Started By : Douraku
2 73 Oct 18th 8:12 pm
Douraku
Running NWChem
Some energy difference between two input.
Started By : Lmihael
1 46 Oct 18th 5:03 pm
Edoapra
Running NWChem
windows 10 64
Started By : P99
4 66 Oct 16th 10:33 am
P99
Compiling NWChem
Errors when calculating the frequencies
Started By : Cjinf0614
3 144 Sep 21st 8:58 am
Edoapra
Running NWChem
Reading charge density
Started By : Bikash
2 114 Sep 12th 8:05 am
Bikash
General Topics
Failure to compile NWChem with MPICH on CentOS
Started By : Rangsiman
11 459 Sep 11th 9:31 pm
Rangsiman
Compiling NWChem
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