| Thread Title |
Replies |
Views |
Last Action |
Curious about specifying amount of memory for MPI.
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1 |
820 |
Jun 20th 4:34 am
Sean |
NaN energies in PSPW optimization
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0 |
896 |
Jun 15th 8:08 am
Kianooshk |
Ability to control number and orientation of unpaired spins on individual atoms?
|
4 |
840 |
Jun 12th 1:12 pm
Benderwm |
Frequencies Issue "no mirroring in shellfockbld"
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0 |
844 |
Jun 9th 1:53 am
MMassen |
Warning: Lagrange Multiplier tolerance too high???
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0 |
891 |
Jun 3rd 7:44 pm
Kwaldner |
Output of ECP matrix elements
|
0 |
636 |
Jun 2nd 2:36 am
Bob79 |
another qmd problem
|
1 |
804 |
Jun 1st 4:44 am
Miblyf |
A error about convergence criteria in ecp calculation
|
2 |
1173 |
May 31st 7:21 pm
Liuwanqi |
qmd problem
|
2 |
752 |
May 30th 5:39 pm
Miblyf |
uniform background charge in plane-wave calculations?
|
0 |
689 |
May 30th 10:03 am
Kwaldner |
how to calculate reaction rates?
|
0 |
662 |
May 30th 1:56 am
Miblyf |
Constraints on an atom for optimization calculations
|
6 |
1626 |
May 29th 9:05 am
Chirag |
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
|
0 |
704 |
May 25th 11:09 am
Kianooshk |
Tips for black box scf convergence
|
3 |
3365 |
May 21st 8:56 am
Xiongyan21 |
Problem with CCSD on multiple nodes
|
0 |
1018 |
May 11th 4:38 pm
Jpg |
bgj_get_scf_dens: could not read mo vectors
|
0 |
728 |
Apr 21st 7:48 am
Alvert92 |
Spin of excited states from TDDFT
|
3 |
1291 |
Apr 21st 5:13 am
Sean |
DFT with Cuda
|
1 |
1392 |
Apr 20th 11:04 am
Edoapra |
what is nwchem's tolerance of single node failure in a cluster?
|
2 |
672 |
Apr 18th 6:13 am
Gutow |
Task only to symmetrize geometry or to print numerical gradient geometries.
|
0 |
667 |
Apr 18th 1:22 am
Vladimir |
Doublet (Mult 2) case of MP2
|
2 |
1095 |
Apr 13th 6:39 am
Kswkoren |
TDDFT error
|
2 |
1046 |
Apr 13th 2:09 am
Marcel |
Run dntmc failed with an error in Communication
|
1 |
830 |
Apr 13th 12:30 am
Sophia Wu |
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
|
7 |
1839 |
Apr 7th 9:44 pm
Chiensh |
How to Set Size of Global Array?
|
4 |
1120 |
Mar 30th 8:50 pm
Yliu |