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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4230 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6288 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
relaxed CCSD density matrix
Started By : Kaunlao
2 651 Nov 20th 3:30 pm
BogdanRutskoy
dlot with previous movecs
Started By : Marcel
0 136 Nov 7th 2:52 am
Marcel
Running the ET(electronic coupling) module
Started By : Jdhoward
1 75 Nov 3rd 12:17 pm
Jdhoward
Size of Cube file
Started By : P99
1 105 Oct 28th 9:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
Started By : Loganr
1 115 Oct 23rd 9:02 am
Edoapra
'noautoz'
Started By : Tatireddy
4 2478 Oct 22nd 8:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 104 Oct 18th 7:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
Started By : Marcel
1 285 Sep 9th 12:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 155 Sep 5th 3:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
Started By : Florianj
1 251 Aug 30th 8:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
Started By : IGClayson
3 165 Aug 29th 9:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
Started By : Mukkore
0 145 Aug 28th 7:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
Started By : Marcel
5 265 Aug 27th 8:24 am
Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
Started By : Marcel
0 127 Aug 26th 8:11 am
Marcel
I/O error for NWCHEM
Started By : Garfield
1 146 Aug 21st 3:28 pm
Edoapra
Local ECP potential is zero and ignored
Started By : Gncs
4 1081 Aug 21st 8:17 am
Edoapra
Problems with negative frequencies
Started By : Sophia.sagala
4 611 Aug 19th 2:07 pm
Edoapra
cphf_solve2 issues for vibrational calculation in version 6.8.1
Started By : IGClayson
3 212 Aug 19th 8:47 am
IGClayson
Negative frequency with MP2
Started By : Jcpkato
0 153 Aug 17th 5:56 am
Jcpkato
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 228 Aug 15th 2:50 am
Xiongyan21
scf input directive not recognized
Started By : Alysonts
0 138 Aug 8th 2:50 pm
Alysonts
ioctl error when using nwchem with ase
Started By : Betacentauri
1 185 Aug 5th 11:05 am
Edoapra
RT TDDFT Electric Field phase
Started By : Matrix2017
0 149 Aug 5th 8:48 am
Matrix2017
Memory Error
Started By : Gpareras
3 163 Aug 2nd 8:15 am
Edoapra
Description of geometry in output file
Started By : Sergbuto
1 142 Jul 31st 9:29 am
Edoapra

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