General Topics

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Edoapra
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Thread Title Replies Views Last Action
Track pressure during PSPW/Car-Parrinello run?
0 129 May 26th 2:34 pm
Jstewa
Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?
1 225 May 16th 1:53 pm
Yurivict
normal mode units?
0 156 May 7th 6:43 pm
Rryang
how to run OVGF to calculate electron binding energy?
1 215 Apr 20th 1:12 pm
Edoapra
Compute dispersion contribute with external program on ONIOM calculation
1 205 Apr 2nd 10:49 am
Edoapra
Accelerating Convergence for Geometry Optimization Large Systems
0 787 Mar 20th 1:04 pm
Florianj
Strange/unexpected behaviour when running dft job for propane(C3H8)
2 614 Feb 17th 12:18 pm
MoritzBraun
crazy Mulliken charge
2 482 Feb 4th 7:21 am
M.digennaro
Extract dipole moment from RT-TDDFT restart file?
2 357 Jan 31st 4:45 pm
Kristina.woods
MP2 correlation energy
0 302 Jan 23rd 4:43 am
G123
LR-TDDFT of excited state
13 2022 Dec 2nd 9:58 am
Sean
Restart file for RT TDDFT
0 376 Nov 21st 2:31 am
Kristina.woods
esp: bas_rtdb_load failed
1 494 Nov 20th 10:34 pm
Nwchem scl6
TDDFT: Too small a subspace error?
4 483 Nov 18th 5:17 am
Sean
Meaning of nbf_ao .ne. nmo output during CDFT run?
1 508 Nov 5th 11:54 am
Edoapra
CDFT seems hopeless please help.
0 443 Nov 4th 5:59 am
Jdhoward
AO overlap for different geometries
3 1429 Oct 31st 2:43 pm
Dblinger
optimization of a large grahene cluster
3 486 Oct 30th 6:35 am
Seebol
Has NWCHEM implemented analytical gradient in UHF TDDFT?
1 435 Oct 29th 5:47 pm
Xiongyan21
Speedup NWChem Calculations
1 681 Oct 28th 2:10 pm
Seebol
DFT+U, SOC and exafs in NWPW
0 470 Oct 16th 5:07 am
Sergbuto
fon with rodft
1 511 Sep 23rd 9:48 am
Edoapra
Fail to find targeted root when running tddft geometry optimization
3 536 Aug 29th 8:33 pm
Kaihong
Global rotation of molecule in NWChem?
0 471 Aug 28th 9:22 am
Seebol
Load Directive Issue
1 508 Aug 27th 9:37 am
Seebol

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