General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Generate .cosmo files
 0 593 Aug 16th 12:03 pm
Julen
Errors in using qmd_analysis tool
 2 718 Aug 14th 9:32 pm
Water127
occup structure
 1 620 Jul 29th 5:24 am
Fatemeh
Simple dimer DFT calculation with diffuse basis set
 2 966 Jul 7th 8:06 am
Orestis
Large input file for benchmarking on GPU node
 1 723 Jul 5th 5:04 am
Rangsiman
DOS for eg and t2g
 0 631 Jun 20th 2:09 pm
Devinl
Converting 1D matrix to square hessian matrix
 0 599 Jun 18th 6:44 pm
Kwaldner
wB97XD functional not available yet??
 0 717 Jun 14th 11:16 am
Rajesh444
question about multiplicity
 4 867 Jun 8th 12:09 pm
Kwaldner
How to plot the excitation and emission spectra from output
 0 618 Jun 5th 12:21 am
Kullboys
Excited state NMR
 0 785 May 24th 2:19 pm
Chemicalcraig
task tce optimize
 1 1053 May 17th 10:31 am
Mizuchi
cosmo off
 0 588 May 6th 9:00 am
P99
How to download old versions of NWCHEM?
 2 803 May 3rd 2:35 pm
Xinyma
DFT with dummy atoms(no charge)
 0 779 May 3rd 5:47 am
Neo
Problem restarting a TDDFT calculation using VEM implicit solvent
 2 816 Apr 30th 9:22 am
Lrdev
How to do Mulliken Population Analysis with MP2?
 2 946 Apr 22nd 3:22 pm
Xinyma
Memory issues with ANO-RCC basis
 2 825 Apr 20th 9:52 am
EmilioMac
ANO-RCC basis set for Yb
 3 815 Apr 4th 7:30 am
EmilioMac
DFT benchmark
 0 735 Apr 3rd 3:35 am
Marcof
SODFT collinear or non-collinear xc contribution?
 2 763 Mar 21st 2:47 am
Jacques D
Oscillating energy in DFT; system does not converge
 0 930 Mar 8th 1:19 am
Ankit
RI-MP2 tutorial
 0 743 Feb 28th 10:50 pm
P99
Number of electrons from Molden
 8 1146 Feb 24th 5:47 am
Bikash
SCF convergence problems
 2 1056 Feb 21st 4:29 pm
Edoapra

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