| Thread Title |
Replies |
Views |
Last Action |
Generate .cosmo files
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0 |
592 |
Aug 16th 12:03 pm
Julen |
Errors in using qmd_analysis tool
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2 |
716 |
Aug 14th 9:32 pm
Water127 |
occup structure
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1 |
619 |
Jul 29th 5:24 am
Fatemeh |
Simple dimer DFT calculation with diffuse basis set
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2 |
965 |
Jul 7th 8:06 am
Orestis |
Large input file for benchmarking on GPU node
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1 |
722 |
Jul 5th 5:04 am
Rangsiman |
DOS for eg and t2g
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0 |
630 |
Jun 20th 2:09 pm
Devinl |
Converting 1D matrix to square hessian matrix
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0 |
597 |
Jun 18th 6:44 pm
Kwaldner |
wB97XD functional not available yet??
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0 |
713 |
Jun 14th 11:16 am
Rajesh444 |
question about multiplicity
|
4 |
864 |
Jun 8th 12:09 pm
Kwaldner |
How to plot the excitation and emission spectra from output
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0 |
616 |
Jun 5th 12:21 am
Kullboys |
Excited state NMR
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0 |
783 |
May 24th 2:19 pm
Chemicalcraig |
task tce optimize
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1 |
1052 |
May 17th 10:31 am
Mizuchi |
cosmo off
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0 |
586 |
May 6th 9:00 am
P99 |
How to download old versions of NWCHEM?
|
2 |
802 |
May 3rd 2:35 pm
Xinyma |
DFT with dummy atoms(no charge)
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0 |
778 |
May 3rd 5:47 am
Neo |
Problem restarting a TDDFT calculation using VEM implicit solvent
|
2 |
814 |
Apr 30th 9:22 am
Lrdev |
How to do Mulliken Population Analysis with MP2?
|
2 |
944 |
Apr 22nd 3:22 pm
Xinyma |
Memory issues with ANO-RCC basis
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2 |
822 |
Apr 20th 9:52 am
EmilioMac |
ANO-RCC basis set for Yb
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3 |
813 |
Apr 4th 7:30 am
EmilioMac |
DFT benchmark
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0 |
733 |
Apr 3rd 3:35 am
Marcof |
SODFT collinear or non-collinear xc contribution?
|
2 |
761 |
Mar 21st 2:47 am
Jacques D |
Oscillating energy in DFT; system does not converge
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0 |
928 |
Mar 8th 1:19 am
Ankit |
RI-MP2 tutorial
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0 |
741 |
Feb 28th 10:50 pm
P99 |
Number of electrons from Molden
|
8 |
1144 |
Feb 24th 5:47 am
Bikash |
SCF convergence problems
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2 |
1054 |
Feb 21st 4:29 pm
Edoapra |