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bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 260 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2754 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
wB97XD functional not available yet??
Started By : Rajesh444
0 387 Jun 14th 11:16 am
Rajesh444
question about multiplicity
Started By : Kwaldner
4 443 Jun 8th 12:09 pm
Kwaldner
How to plot the excitation and emission spectra from output
Started By : Kullboys
0 324 Jun 5th 12:21 am
Kullboys
Excited state NMR
Started By : Chemicalcraig
0 502 May 24th 2:19 pm
Chemicalcraig
task tce optimize
Started By : Jank
1 822 May 17th 10:31 am
Mizuchi
cosmo off
Started By : P99
0 319 May 6th 9:00 am
P99
How to download old versions of NWCHEM?
Started By : Xinyma
2 456 May 3rd 2:35 pm
Xinyma
DFT with dummy atoms(no charge)
Started By : Neo
0 478 May 3rd 5:47 am
Neo
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 471 Apr 30th 9:22 am
Lrdev
How to do Mulliken Population Analysis with MP2?
Started By : Xinyma
2 505 Apr 22nd 3:22 pm
Xinyma
Memory issues with ANO-RCC basis
Started By : EmilioMac
2 508 Apr 20th 9:52 am
EmilioMac
ANO-RCC basis set for Yb
Started By : EmilioMac
3 507 Apr 4th 7:30 am
EmilioMac
DFT benchmark
Started By : Marcof
0 457 Apr 3rd 3:35 am
Marcof
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 452 Mar 21st 2:47 am
Jacques D
Oscillating energy in DFT; system does not converge
Started By : Ankit
0 454 Mar 8th 1:19 am
Ankit
RI-MP2 tutorial
Started By : P99
0 408 Feb 28th 10:50 pm
P99
Number of electrons from Molden
Started By : Bikash
8 627 Feb 24th 5:47 am
Bikash
SCF convergence problems
Started By : Anindya.mitra
2 577 Feb 21st 4:29 pm
Edoapra
esp ABS deviation %
Started By : P99
0 395 Feb 16th 12:31 am
P99
QA/doqmtests.mpi failures
Started By : Jasno
2 475 Feb 8th 2:42 am
Jasno
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 720 Jan 30th 9:23 pm
Ypwang
BSSE energy negative value
Started By : Marcel
3 578 Jan 26th 10:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 529 Jan 23rd 4:03 am
Ctu
ga_print
Started By : Jacques D
2 451 Jan 23rd 2:04 am
Jacques D
oscillator strength for EOM-CC
Started By : Michaelm
1 638 Dec 23rd 2:29 am
Michaelm
write-failed error on large systems
Started By : Samarjeet
3 524 Dec 21st 3:45 pm
Samarjeet

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