Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Problem using dispersion corrections (PBE-D4) in PSPW module
1 605 Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
3 414 Aug 29th 10:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
0 379 Aug 28th 8:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
5 527 Aug 27th 9:24 am
Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
0 363 Aug 26th 9:11 am
Marcel
I/O error for NWCHEM
1 470 Aug 21st 4:28 pm
Edoapra
Local ECP potential is zero and ignored
4 1411 Aug 21st 9:17 am
Edoapra
Problems with negative frequencies
4 1156 Aug 19th 3:07 pm
Edoapra
cphf_solve2 issues for vibrational calculation in version 6.8.1
3 457 Aug 19th 9:47 am
IGClayson
Negative frequency with MP2
0 395 Aug 17th 6:56 am
Jcpkato
Can NWCHEM search MECP like GAMESS
2 441 Aug 15th 3:50 am
Xiongyan21
scf input directive not recognized
0 316 Aug 8th 3:50 pm
Alysonts
ioctl error when using nwchem with ase
1 469 Aug 5th 12:05 pm
Edoapra
RT TDDFT Electric Field phase
0 342 Aug 5th 9:48 am
Matrix2017
Memory Error
3 431 Aug 2nd 9:15 am
Edoapra
Description of geometry in output file
1 400 Jul 31st 10:29 am
Edoapra
error load output with gabedit 2.5.0 nwchem 6.8
0 0 Jul 30th 7:52 am
Marcel
error load output with gabedit 2.5.0 nwchem 6.8
0 0 Jul 30th 7:50 am
Marcel
error load output with gabedit 2.5.0 nwchem 6.8
0 0 Jul 30th 7:49 am
Marcel
"cpsi_data_alloc: out of heap memory" error
0 391 Jul 27th 12:48 pm
Sergbuto
Implicit solvent for plane wave dft?
0 312 Jul 26th 7:01 am
Florianj
Optimization of H2O
2 494 Jul 23rd 6:16 pm
Hong420
Electron transfer based on CDFT
1 1561 Jul 22nd 3:31 pm
Nishat
SCF energy of the NWChem sample (H2O)
15 885 Jul 10th 6:31 pm
Hong420
calculations not reaching convergence
1 329 Jul 9th 5:48 pm
Yibo
Calculating oscillator strengths
2 627 Jul 3rd 10:48 am
Jmk12

Forum >> NWChem's corner >> Running NWChem
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