| Thread Title |
Replies |
Views |
Last Action |
sym_map: no match for 1000*op+atom
|
2 |
1253 |
Oct 18th 9:12 pm
Douraku |
Some energy difference between two input.
|
1 |
871 |
Oct 18th 6:03 pm
Edoapra |
Collaboration on NWChem Models on Cloud Supercomputers
|
6 |
996 |
Oct 12th 9:21 am
JenniferCarter |
MK-CCSD on Kogence isn't much faster as expected.
|
3 |
844 |
Oct 10th 9:20 am
Vladimir |
crystal optimize
|
1 |
843 |
Oct 5th 4:58 am
Sean |
problems in the input file to do geometry optimization calculation using MP4
|
0 |
683 |
Oct 3rd 5:29 pm
Alison.pacheco |
Errors when calculating the frequencies
|
3 |
1218 |
Sep 21st 9:58 am
Edoapra |
TCE crashes when large number of virtuals is frozen
|
2 |
801 |
Sep 9th 6:38 am
Jmargraf |
bsse calculation problem:
|
1 |
1096 |
Sep 5th 6:10 pm
Edoapra |
Calculation singlet biradical energy of large structure
|
2 |
1034 |
Aug 29th 10:30 am
Zww9 |
NWChem MPI-PR does not work with OpenMPI 2.1.1.
|
0 |
1182 |
Aug 29th 12:56 am
Chiensh |
An error related to the specified geometry in NWPW model
|
1 |
849 |
Aug 28th 4:40 am
Sean |
NWChem (development version) on KNL+Infiniband
|
1 |
1251 |
Aug 22nd 8:00 pm
Chiensh |
"stack smashing detected" for direct CCSD (development version)
|
1 |
1375 |
Aug 22nd 7:58 pm
Chiensh |
NWChem not recognising converged = true
|
0 |
522 |
Aug 14th 3:20 am
Jhs5rjs |
ignore error if movecs file not read
|
0 |
644 |
Aug 13th 1:54 am
Jhs5rjs |
An error in XYZ_PATH calculaion for the String method
|
0 |
587 |
Aug 11th 8:07 pm
NWfmohri |
std input
|
0 |
761 |
Aug 3rd 4:52 pm
P99 |
optimization in qmd problem
|
1 |
794 |
Jul 28th 6:31 am
Sean |
TD-DFT
|
0 |
846 |
Jul 26th 7:20 am
Chandra |
Convergence issue - geometry optimisation of excited state
|
0 |
760 |
Jul 21st 7:08 am
Gow17 |
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
|
0 |
908 |
Jul 9th 3:18 am
Xiongyan21 |
Failure to converge DFT geometry opt after ~40 steps
|
1 |
1096 |
Jul 7th 4:10 am
Sean |
Multi-node DFT convergence problem
|
6 |
2280 |
Jun 28th 2:57 am
Frank90 |
How to improve the speed of dft optimization of Cu in ecp model
|
4 |
1318 |
Jun 23rd 2:25 am
Liuwanqi |