Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3375 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5457 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Implicit solvent for plane wave dft?
Started By : Florianj
0 110 Jul 26th 7:01 am
Florianj
Optimization of H2O
Started By : Hong420
2 145 Jul 23rd 6:16 pm
Hong420
Electron transfer based on CDFT
Started By : P.partovi
1 1137 Jul 22nd 3:31 pm
Nishat
SCF energy of the NWChem sample (H2O)
Started By : Hong420
15 376 Jul 10th 6:31 pm
Hong420
calculations not reaching convergence
Started By : Yibo
1 111 Jul 9th 5:48 pm
Yibo
Calculating oscillator strengths
Started By : Jmk12
2 194 Jul 3rd 10:48 am
Jmk12
Restarting Hessian Calculation
Started By : Himadride
5 2580 Jun 24th 9:38 am
Seebol
NWChem6.8.1 MA Error
Started By : Srhhh
2 246 Jun 23rd 2:33 pm
Srhhh
New to NWChem and Avogadro...running the Getting started example
Started By : Soph
1 218 Jun 10th 1:07 pm
Jwkeller
Why parallel running does not reduce time?
Started By : Rxdcpu
0 172 Jun 1st 9:47 am
Rxdcpu
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh
2 175 May 29th 8:10 pm
Xiongyan21
Metadynamics with NWChem
Started By : Ejjp80
2 1467 May 24th 10:54 am
Jwkeller
How exactly are range-separated hybrids defined in NWChem?
Started By : Etathetazeta
0 152 May 23rd 8:45 pm
Etathetazeta
How to restart CPMD Metadynamics on NWChem?
Started By : Florianj
0 137 May 17th 1:01 pm
Florianj
Missing library for nwpw calculation
Started By : Oka
0 138 May 9th 1:09 pm
Oka
How to construct SCAN0
Started By : Goose99
4 220 May 9th 7:57 am
Goose99
Ensemble
Started By : Fariba4
1 938 May 2nd 7:06 am
Bb2n18
CDFT: Unable to improve the multipliers during geometry optimization
Started By : Aaronchen0316
1 160 May 1st 2:47 pm
Aaronchen0316
Why adding an independent job changes the following calculation?
Started By : Taishanzhu
0 165 Apr 22nd 2:31 pm
Taishanzhu
QMD to simulate time-resolved IR
Started By : Xiongyan21
4 305 Apr 15th 9:41 pm
Xiongyan21
Raman calculation failed at Hessian
Started By : Amartins
1 225 Apr 9th 10:57 am
Edoapra
molecular dynamics output file
Started By : Sacch
3 2787 Apr 8th 4:40 am
Bb2n18
NaN problem with m-GGA (TPSS)
Started By : Jcpkato
3 289 Apr 5th 1:51 pm
Jcpkato
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 242 Apr 3rd 5:48 pm
Xiongyan21
DPLOT in RT-TDDFT
Started By : Vinayak
6 1835 Mar 25th 11:08 am
Sean
Q-HOP MD simulation
Started By : Josemanuel
0 220 Mar 11th 4:53 am
Josemanuel

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