| Thread Title |
Replies |
Views |
Last Action |
Restart freq numerical
|
2 |
456 |
Dec 4th 5:56 am
LarryVir |
PSPW Car-Parrinello Recentering Starting Geometery
|
2 |
552 |
Nov 28th 6:36 am
Mdsimulationgroup |
NWPW Missing Library File
|
2 |
553 |
Nov 27th 12:25 pm
Ryan81 |
NWPW Lattice Units?
|
1 |
511 |
Nov 27th 11:37 am
Sean |
Imposition of constraints did not converge
|
2 |
428 |
Nov 17th 3:48 am
Mime |
CPHF Module - ikain not converged
|
2 |
543 |
Nov 15th 3:36 am
Sparks |
Numerical collapse in EOM-CCSD?
|
0 |
351 |
Nov 14th 1:28 pm
Cchang |
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
|
2 |
572 |
Nov 10th 9:55 pm
Xiongyan21 |
dft raman calculation
|
4 |
519 |
Nov 8th 3:05 pm
Zyzhang |
Segmentation fault in NWChem frequency calculation.
|
9 |
606 |
Nov 6th 4:42 pm
Zyzhang |
mpirun nwchem on Windows Subsystem for Linux?
|
2 |
4055 |
Oct 26th 11:02 am
Seebol |
there must be at least two ranks per node
|
4 |
700 |
Oct 15th 12:44 pm
Edoapra |
Memory usage from EOM-CCSD log
|
2 |
541 |
Oct 3rd 10:28 am
Cchang |
CREOMSD(T) with 1000 basis functions - recommendations
|
1 |
484 |
Oct 2nd 8:28 pm
Xiongyan21 |
veiwing Molecular orbitals
|
0 |
474 |
Sep 28th 11:08 am
Mccusker |
SODFT singlepoint fluctuations
|
1 |
342 |
Sep 18th 3:31 pm
Edoapra |
cam-b3lyp with Grimme DFT-D3
|
1 |
640 |
Sep 4th 12:03 pm
Edoapra |
Running Large Systems
|
0 |
580 |
Aug 23rd 11:32 am
Rsiegel |
DIIS turns off after iteration 300
|
6 |
575 |
Aug 23rd 2:59 am
GenomZ |
DFT optimized failed and Bad termination exit code 255
|
4 |
874 |
Aug 20th 10:52 am
Jwkeller |
fake imaginary frequencies?
|
1 |
642 |
Aug 6th 11:48 pm
Marcof |
using gdb with NWChem
|
0 |
456 |
Aug 6th 12:55 pm
BobOlsen |
NMR with relativistic effects
|
0 |
471 |
Aug 5th 4:54 pm
Diego paschoal |
BSSE with ECP
|
2 |
603 |
Aug 1st 7:16 am
Marcel |
integration grid in Hessian/frequencies task
|
1 |
456 |
Jul 30th 9:50 am
Edoapra |