Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
nwchem processes running after tests done
 0 12 Jun 3rd 7:15 am
Adiazrenteria
NMR with Relativistic Spin-Orbit Coupling
 0 27 May 30th 8:36 am
Diego paschoal
Running the ET(electronic coupling) module
 2 319 May 27th 6:41 pm
Nishat
Hyperpolarizability of HF1 2
 16 378 May 24th 5:18 pm
Xiongyan21
Nwchem vibrational analysis for adsorbed species
 1 46 May 23rd 12:37 am
Xiongyan21
restart RT-TDDFT
 2 797 May 16th 6:33 am
Shima
Continue calculations from last point
 2 1498 May 16th 6:16 am
Shima
task gradient failed
 1 69 May 14th 12:26 pm
Edoapra
No output in CDFT calculation after running long time
 0 65 May 3rd 10:46 pm
Jabed
Can Intel MKL make NWCHEM faster in fluorescence calculation?
 4 214 Apr 26th 11:33 pm
Xiongyan21
Quantum computing DUCC fails for uracil
 1 85 Apr 23rd 10:25 pm
Xiongyan21
Quantum computing bare Hamitonian fails for uracil
 0 81 Apr 22nd 12:43 am
Xiongyan21
CCSD Lambda iteration divergence in open-shell anions
 0 92 Apr 21st 4:40 am
A-kornev1971
"band_Grsm_list_start:get heap 0" error
 1 75 Apr 16th 4:19 pm
Edoapra
Freq Calculation Error
 1 115 Mar 31st 11:27 am
Edoapra
NEB-CI
 0 93 Mar 31st 11:16 am
Reza
Proper way to restart geometry optimization
 1 116 Mar 17th 5:58 pm
Edoapra
TCE(CCSD(T)) crash during integral transformation
 3 145 Mar 13th 11:26 am
Edoapra
Setting Memory by Environment Variables
 2 133 Mar 12th 9:04 pm
Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"
 2 120 Mar 12th 5:29 pm
Florianj
How to prevent any modification of input geometry
 2 178 Feb 25th 2:42 am
MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw
 2 160 Feb 20th 11:39 pm
MoritzBraun
-esp.cube and -esp.cube_eld.cube files
 4 345 Feb 10th 11:05 am
Edoapra
VSCF crash with "util_jacobi: ierr 1"
 2 298 Jan 27th 8:12 am
Epj
CPMD mapping error
 0 221 Jan 20th 12:52 pm
Minia8

Forum >> NWChem's corner >> Running NWChem
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