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segmentation fault--running small test case, compiled with gfortran
Started By : Dkanan
12 9237 Oct 15th 12:11 pm
Edoapra
Compiling NWChem
TDDFT with meta functional
Started By : Lsjyppku
1 1535 Oct 11th 2:01 pm
Edoapra
NWChem functionality
difference of job size
Started By : Zfang
5 1910 Oct 9th 8:11 am
Zfang
Running NWChem
Grid specification for dummy atoms
Started By : Bmoore17
2 2008 Oct 5th 1:30 pm
Bmoore17
NWChem functionality
Infiniband Install
Started By : Mef362
8 5838 Oct 5th 8:28 am
Mef362
Compiling NWChem
LOAD directive to external xyz file
Started By : Ditommas
3 2095 Oct 5th 7:46 am
Edoapra
General Topics
A trouble with CCSD(T)
Started By : Iwatasuehiro
1 1512 Oct 3rd 8:08 am
Edoapra
Running NWChem
CCSD(T) on SGI UV1000
Started By : Iwatasuehiro
1 2380 Oct 2nd 10:50 am
Edoapra
Compiling NWChem
CreateSharedRegion: kr_malloc Numerical result out of range
Started By : DBauer
13 4979 Oct 2nd 10:47 am
Edoapra
Running NWChem
Running a test (beginer)
Started By : Spring
2 1971 Sep 24th 1:55 pm
Edoapra
Running NWChem
EOM-CCSDT right-hand side iterations ga_create failure
Started By : Jeronimo
5 4834 Sep 24th 9:39 am
Edoapra
Running NWChem
Draw electrostatic potential plot using NWCHEM
Started By : Lmyiop
1 2079 Sep 17th 2:49 pm
Edoapra
General Topics
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 1962 Sep 14th 10:40 am
Edoapra
QMMM
running nwchem on different networks (infiniband and our private interconnect)
Started By : Ruchir
1 1583 Sep 12th 3:16 pm
Edoapra
Running NWChem
compiling v6.1 for tcgmsg
Started By : Rwohlhueter
1 1516 Sep 10th 8:16 am
Edoapra
Compiling NWChem
Output generated from ' print "final vectors analysis" ' does not appear to be normalised
Started By : Jontyzack
1 1589 Sep 7th 3:23 pm
Edoapra
General Topics
A error about:tddft_diagon: A-B is not positive-definite; try TDA
Started By : Hugh
2 3277 Sep 3rd 6:45 am
Niri
General Topics
6.1.1 MPI build runs great, but only on 1 node1 2
Started By : Chemogan
24 21670 Aug 29th 8:34 am
Edoapra
Compiling NWChem
Vxc expectation value for each orbital
Started By : Roycuevas
3 1844 Aug 27th 8:24 am
Edoapra
General Topics
ERROR WHEN ADDING print debug
Started By : Roycuevas
7 2126 Aug 24th 11:13 am
Edoapra
Running NWChem
one additional core than requested is used in mpi running of nwchem
Started By : Jtravers
3 1633 Aug 23rd 5:33 pm
Edoapra
Running NWChem
wB97X-D
Started By : Mef362
1 2375 Aug 23rd 10:21 am
Edoapra
NWChem functionality
Atoms missing from the geometry.
Started By : Davis68
10 3245 Aug 22nd 5:09 pm
Bylaska
Running NWChem
Problelms compiling 6.1.1 on Cray XE6
Started By : Pdc
2 2182 Aug 22nd 2:48 am
Pdc
Compiling NWChem
dft optimize failed
Started By : Ysun
14 3741 Aug 17th 1:52 am
Ysun
General Topics
moints_semi: failed to open half int file1 2
Started By : Ysun
23 14337 Aug 10th 3:41 am
Ysun
General Topics
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