Thread Title |
Replies |
Views |
Last Action |
NEB problem
|
4 |
1875 |
Jul 15th 8:36 am Pavlo4 |
Solvent
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0 |
1237 |
Jul 8th 11:38 pm Fariba4 |
Periodic systems
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0 |
1152 |
Jul 8th 11:34 pm Fariba4 |
BSSE monomers with different multiplicity
|
2 |
2311 |
Jul 7th 7:03 am Guillaume |
defining multi-atom monomers for BSSE
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0 |
1381 |
Jul 7th 5:00 am Neo |
Freq calculation fails
|
2 |
1784 |
Jun 27th 2:56 pm Sollebac |
parameter ot of range in legendre_lm
|
3 |
1524 |
Jun 27th 10:18 am Mernst |
Error in NICS computation - hnd_giaox: geom_tag_to_element failed
|
4 |
1961 |
Jun 25th 4:32 pm Huub |
Problem about plot of molecular orbital
|
1 |
1600 |
Jun 25th 1:57 pm Huub |
Error restarting an optimisation
|
2 |
1226 |
Jun 24th 2:38 pm Ummacles |
running CCSD(T) using TCE, ARMCI DASSERT fail
|
4 |
1831 |
Jun 16th 6:48 am Obm |
rt-tddft silently refuses to restart,
|
1 |
2321 |
Jun 15th 4:48 am Obm |
Is it possible to use CAM-PBE0 with Real Time TDDFT?
|
0 |
1489 |
Jun 13th 8:05 am Obm |
Problems with parallel scaling
|
3 |
1977 |
Jun 12th 11:10 pm Vladimir |
Spin-Orbit potential
|
2 |
1582 |
Jun 5th 8:13 pm Dan |
armci_malloc:malloc 1 failed
|
7 |
3353 |
Jun 5th 6:10 pm Vladimir |
bsse_energy: rtdb_put of nopen failed
|
5 |
1980 |
Jun 5th 12:30 pm Huub |
VSCF: "End of File"
|
2 |
1894 |
Jun 3rd 1:04 pm Cchang |
Memory error when running Nwchem
|
4 |
2029 |
Jun 2nd 12:36 am USeifert |
Running NWChem on KBr using LANL2DZ_ecp shoots error message into the .out file
|
2 |
1929 |
May 28th 9:35 am Tatireddy |
xc_input: invalid format
|
2 |
2191 |
May 23rd 10:36 am Cchang |
dft energy is too high !
|
0 |
1548 |
May 23rd 5:22 am Neo |
ga_scatter_acc:invalid i/j Error
|
5 |
1854 |
May 23rd 2:05 am Landau |
geom_cart_set: too few centers (examples/qmd/3carbo)
|
2 |
10685 |
May 23rd 1:22 am Stachon |
K-points setting in PSPW
|
0 |
1305 |
May 22nd 8:15 pm Gvtheen |
tce_c2_offs: MA problem
|
3 |
2100 |
May 21st 6:11 am Vladimir |