| Thread Title |
Replies |
Views |
Last Action |
Electronic Density - RT-TDDFT vs TDDFT
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1 |
783 |
Dec 10th 6:39 am
Mdsimulationgroup |
ZORA in nwchem
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5 |
4806 |
Oct 19th 10:43 am
Sassy |
water Absorption ex
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0 |
713 |
Sep 2nd 12:13 pm
Fatemeh |
nw_rtparse.py
|
1 |
655 |
Sep 2nd 5:35 am
Fatemeh |
rt-TDDFT and OCCUP
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8 |
8762 |
Aug 20th 6:12 am
Xiongyan21 |
Generate .cosmo files
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0 |
657 |
Aug 16th 12:03 pm
Julen |
Errors in using qmd_analysis tool
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2 |
803 |
Aug 14th 9:32 pm
Water127 |
occup structure
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1 |
671 |
Jul 29th 5:24 am
Fatemeh |
QMD analysis code
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5 |
1172 |
Jul 9th 4:08 pm
Laiad |
Simple dimer DFT calculation with diffuse basis set
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2 |
1092 |
Jul 7th 8:06 am
Orestis |
Large input file for benchmarking on GPU node
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1 |
824 |
Jul 5th 5:04 am
Rangsiman |
DOS for eg and t2g
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0 |
713 |
Jun 20th 2:09 pm
Devinl |
Converting 1D matrix to square hessian matrix
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0 |
647 |
Jun 18th 6:44 pm
Kwaldner |
wB97XD functional not available yet??
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0 |
795 |
Jun 14th 11:16 am
Rajesh444 |
question about multiplicity
|
4 |
972 |
Jun 8th 12:09 pm
Kwaldner |
How to plot the excitation and emission spectra from output
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0 |
683 |
Jun 5th 12:21 am
Kullboys |
Excited state NMR
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0 |
854 |
May 24th 2:19 pm
Chemicalcraig |
task tce optimize
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1 |
1127 |
May 17th 10:31 am
Mizuchi |
cosmo off
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0 |
633 |
May 6th 9:00 am
P99 |
How to download old versions of NWCHEM?
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2 |
868 |
May 3rd 2:35 pm
Xinyma |
DFT with dummy atoms(no charge)
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0 |
844 |
May 3rd 5:47 am
Neo |
Problem restarting a TDDFT calculation using VEM implicit solvent
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2 |
901 |
Apr 30th 9:22 am
Lrdev |
How to do Mulliken Population Analysis with MP2?
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2 |
1044 |
Apr 22nd 3:22 pm
Xinyma |
Memory issues with ANO-RCC basis
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2 |
883 |
Apr 20th 9:52 am
EmilioMac |
ANO-RCC basis set for Yb
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3 |
889 |
Apr 4th 7:30 am
EmilioMac |