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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4645 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6728 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
LR-TDDFT of excited state
Started By : Daishudaishu
13 797 Dec 2nd 8:58 am
Sean
esp: bas_rtdb_load failed
Started By : Nwchem scl6
1 53 Nov 21st 9:57 am
Edoapra
Restart file for RT TDDFT
Started By : Kristina.woods
0 33 Nov 21st 1:31 am
Kristina.woods
TDDFT: Too small a subspace error?
Started By : Kristina.woods
4 129 Nov 18th 4:17 am
Sean
Meaning of nbf_ao .ne. nmo output during CDFT run?
Started By : Jdhoward
1 173 Nov 5th 10:54 am
Edoapra
CDFT seems hopeless please help.
Started By : Jdhoward
0 82 Nov 4th 4:59 am
Jdhoward
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 103 Oct 31st 10:34 pm
Xiongyan21
AO overlap for different geometries
Started By : Chemicalcraig
3 1062 Oct 31st 1:43 pm
Dblinger
optimization of a large grahene cluster
Started By : Holyriver6
3 143 Oct 30th 5:35 am
Seebol
Speedup NWChem Calculations
Started By : LonelySpooky
1 111 Oct 28th 1:10 pm
Seebol
QMD analysis code
Started By : Laiad
5 786 Oct 24th 9:41 am
Sean
DFT+U, SOC and exafs in NWPW
Started By : Sergbuto
0 170 Oct 16th 4:07 am
Sergbuto
fon with rodft
Started By : G123
1 245 Sep 23rd 8:48 am
Edoapra
Fail to find targeted root when running tddft geometry optimization
Started By : Kaihong
3 289 Aug 29th 7:33 pm
Kaihong
Global rotation of molecule in NWChem?
Started By : Seebol
0 190 Aug 28th 8:22 am
Seebol
Load Directive Issue
Started By : Leichtal
1 252 Aug 27th 8:37 am
Seebol
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
2 718 Aug 5th 9:04 pm
Xiongyan21
Limitxyz for DPLOT
Started By : Kaihong
0 196 Jul 30th 2:12 pm
Kaihong
single scf using DFT
Started By : Holyriver6
0 228 Jul 22nd 4:44 pm
Holyriver6
DIRDYVTST error
Started By : Holyriver6
0 217 Jul 20th 9:53 am
Holyriver6
Question about "actlist"and "fix atom"
Started By : Hong420
1 218 Jul 16th 8:17 am
Edoapra
dft optimization failed
Started By : Kaihong
2 336 Jul 11th 6:18 am
Kaihong
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp
1 275 Jul 5th 8:16 pm
Xiongyan21
relaxed density from DHDFT
Started By : G123
0 230 Jun 28th 6:31 am
G123
NWchem output files
Started By : Seebol
0 255 Jun 24th 8:15 am
Seebol

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