| Thread Title |
Replies |
Views |
Last Action |
Track pressure during PSPW/Car-Parrinello run?
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0 |
35 |
May 26th 2:34 pm
Jstewa |
Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?
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1 |
76 |
May 16th 1:53 pm
Yurivict |
normal mode units?
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0 |
71 |
May 7th 6:43 pm
Rryang |
how to run OVGF to calculate electron binding energy?
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1 |
99 |
Apr 20th 1:12 pm
Edoapra |
Compute dispersion contribute with external program on ONIOM calculation
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1 |
116 |
Apr 2nd 10:49 am
Edoapra |
Accelerating Convergence for Geometry Optimization Large Systems
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0 |
681 |
Mar 20th 1:04 pm
Florianj |
Strange/unexpected behaviour when running dft job for propane(C3H8)
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2 |
510 |
Feb 17th 12:18 pm
MoritzBraun |
crazy Mulliken charge
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2 |
357 |
Feb 4th 7:21 am
M.digennaro |
Extract dipole moment from RT-TDDFT restart file?
|
2 |
272 |
Jan 31st 4:45 pm
Kristina.woods |
MP2 correlation energy
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0 |
219 |
Jan 23rd 4:43 am
G123 |
LR-TDDFT of excited state
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13 |
1785 |
Dec 2nd 9:58 am
Sean |
Restart file for RT TDDFT
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0 |
285 |
Nov 21st 2:31 am
Kristina.woods |
esp: bas_rtdb_load failed
|
1 |
375 |
Nov 20th 10:34 pm
Nwchem scl6 |
TDDFT: Too small a subspace error?
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4 |
391 |
Nov 18th 5:17 am
Sean |
Meaning of nbf_ao .ne. nmo output during CDFT run?
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1 |
425 |
Nov 5th 11:54 am
Edoapra |
CDFT seems hopeless please help.
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0 |
331 |
Nov 4th 5:59 am
Jdhoward |
AO overlap for different geometries
|
3 |
1326 |
Oct 31st 2:43 pm
Dblinger |
optimization of a large grahene cluster
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3 |
375 |
Oct 30th 6:35 am
Seebol |
Has NWCHEM implemented analytical gradient in UHF TDDFT?
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1 |
339 |
Oct 29th 5:47 pm
Xiongyan21 |
Speedup NWChem Calculations
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1 |
497 |
Oct 28th 2:10 pm
Seebol |
QMD analysis code
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5 |
1070 |
Oct 24th 10:41 am
Sean |
DFT+U, SOC and exafs in NWPW
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0 |
379 |
Oct 16th 5:07 am
Sergbuto |
fon with rodft
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1 |
438 |
Sep 23rd 9:48 am
Edoapra |
Fail to find targeted root when running tddft geometry optimization
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3 |
465 |
Aug 29th 8:33 pm
Kaihong |
Global rotation of molecule in NWChem?
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0 |
377 |
Aug 28th 9:22 am
Seebol |