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
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
0 318 Dec 9th 12:56 am
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
0 306 Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
2 1186 Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
0 398 Nov 7th 3:52 am
Marcel
Size of Cube file
1 387 Oct 28th 10:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
1 412 Oct 23rd 10:02 am
Edoapra
'noautoz'
4 3099 Oct 22nd 9:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
0 468 Oct 18th 8:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
1 503 Sep 9th 1:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
1 439 Sep 5th 4:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
1 606 Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
3 415 Aug 29th 10:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
0 380 Aug 28th 8:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
5 528 Aug 27th 9:24 am
Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
0 364 Aug 26th 9:11 am
Marcel
I/O error for NWCHEM
1 471 Aug 21st 4:28 pm
Edoapra
Local ECP potential is zero and ignored
4 1412 Aug 21st 9:17 am
Edoapra
Problems with negative frequencies
4 1157 Aug 19th 3:07 pm
Edoapra
cphf_solve2 issues for vibrational calculation in version 6.8.1
3 458 Aug 19th 9:47 am
IGClayson
Negative frequency with MP2
0 396 Aug 17th 6:56 am
Jcpkato
Can NWCHEM search MECP like GAMESS
2 442 Aug 15th 3:50 am
Xiongyan21
scf input directive not recognized
0 317 Aug 8th 3:50 pm
Alysonts
ioctl error when using nwchem with ase
1 470 Aug 5th 12:05 pm
Edoapra
RT TDDFT Electric Field phase
0 343 Aug 5th 9:48 am
Matrix2017
Memory Error
3 432 Aug 2nd 9:15 am
Edoapra
Description of geometry in output file
1 401 Jul 31st 10:29 am
Edoapra

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