Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1087 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
autoz generating too many bonds
Started By : Bockisch
1 1776 May 17th 12:40 pm
Bert
bad restart convergence
Started By : Zdm
0 1080 May 12th 9:52 am
Zdm
problem with c-dft calculations
Started By : Tanguy.vr
2 1935 May 12th 5:46 am
Shine
problem running with >3000 bqs (point charges)
Started By : Dkanan
8 2295 May 7th 5:04 pm
Niri
tddft fails
Started By : Roo464
2 1947 May 1st 1:50 pm
Roo464
Can't run scf on water
Started By : Dberry
0 1903 Apr 25th 3:11 pm
Dberry
Symmetry fudging
Started By : Martijn
1 2929 Apr 25th 11:02 am
Bert
Memory problem on AIX
Started By : Lmentel
13 6296 Apr 25th 5:28 am
Lmentel
ga_get2eri: cannot allocate scr 2
Started By : Dandelion
4 2102 Apr 16th 6:50 pm
Dandelion
surface in NWPW or BAND
Started By : Jbaltrus
0 1496 Apr 13th 10:28 pm
Jbaltrus
CCSD(T) computation
Started By : Aggavramopoulos
1 1993 Apr 9th 1:29 pm
Bert
Parallel execution takes longer than serial
Started By : Deburgess
2 2088 Apr 9th 1:25 pm
Bert
cdft issue
Started By : Fl3p
11 4280 Apr 5th 8:50 am
Bert
pspw convergence problem
Started By : Lemonseed
1 1862 Mar 30th 6:54 pm
Bylaska
Frozen orbitals in TCE
Started By : Markaw
1 1428 Mar 30th 3:34 pm
Bert
Any tips for getting rid of small imag. frequencies?
Started By : Stigrs
1 3270 Mar 30th 3:30 pm
Bert
Parallel CDFT Issues
Started By : NickJackson
1 1482 Mar 30th 3:25 pm
Bert
DFT Projecting from a Small Basis into a Large Basis
Started By : Mkennedy8
1 2505 Mar 29th 9:08 am
Edoapra
CCSD correlation energy infinite (Molpro works).
Started By : Guest -
3 2472 Mar 20th 1:16 pm
Markaw
SCF memory
Started By : Jonathan
2 4176 Mar 11th 11:39 am
Jonathan
xyz with energies
Started By : Mramirez
1 1358 Mar 7th 1:16 pm
Bert
TCE crashes
Started By : Bob
0 1546 Mar 7th 7:25 am
Bob
TDDFT problem using NWCHEM 6.1
Started By : Davide
3 2444 Mar 2nd 7:46 am
Niri
OpenCL
Started By : Zdm
2 1735 Mar 1st 12:29 pm
Zdm
ARMCI error
Started By : Chloe
7 3185 Mar 1st 11:16 am
Bert

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