| Thread Title |
Replies |
Views |
Last Action |
MP2 Gradient ERI Storage
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2 |
1695 |
May 20th 3:08 pm
Edoapra |
Mass-weighted nuclear hessian units
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1 |
2393 |
May 9th 9:35 am
Zork |
"Forces" on BQs: Can they be stored in the RTDB
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2 |
1687 |
May 2nd 1:05 am
Logsdail |
Generating sigma profiles from COSMO calculations
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1 |
2124 |
Apr 8th 1:24 pm
Huub |
Plotting excited state densities
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0 |
1727 |
Apr 3rd 2:23 pm
Cchang |
Python scripting custom relaxation cycle
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3 |
1994 |
Mar 28th 1:16 am
Exbuhe |
Embedding Grid in EMBPOT for Frozen Embedding
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1 |
1712 |
Mar 17th 10:07 am
Niri |
�?B97X-D ?
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2 |
1776 |
Mar 10th 10:15 am
CoolEsza |
TDDFT Transition densities
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0 |
1573 |
Mar 10th 10:10 am
CoolEsza |
Saving one and two electron integrals
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1 |
1922 |
Mar 7th 1:02 pm
Edoapra |
output exchange energy and potential at each grid point
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1 |
1961 |
Mar 6th 4:37 pm
Huub |
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
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2 |
2998 |
Feb 27th 5:45 am
Shilpinwchem |
TEC with COSMO
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0 |
1562 |
Feb 25th 12:35 pm
Sankh |
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
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0 |
1511 |
Feb 24th 3:44 pm
KhunWasut |
Energy component in DFT functionals
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2 |
1575 |
Feb 19th 1:07 am
Kmh603 |
Estimation of Nuclear Overhauser Effect Limit
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0 |
1706 |
Feb 16th 3:35 pm
Hhg |
natural orbitals
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5 |
3332 |
Feb 11th 7:13 am
Mark |
Torsion Angle
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0 |
1529 |
Feb 11th 1:38 am
Mark |
Analytical Excited-State Gradients in Latest Build?
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1 |
1533 |
Feb 10th 10:30 am
Niri |
Constrained DFT (CDFT) with plane wave?
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1 |
2062 |
Feb 5th 11:35 am
Huub |
DPlot output
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0 |
1585 |
Feb 3rd 3:54 pm
Perkinsj |
C to Fortran via RTDB
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0 |
1769 |
Jan 28th 4:41 pm
WillEverett |
polarizability calculation in nwchem
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1 |
1761 |
Jan 24th 6:20 pm
Edoapra |
Multiple constained DFT
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0 |
1581 |
Jan 24th 1:46 am
Rui |
Mixed Plane Wave and GTO basis sets
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1 |
1895 |
Jan 21st 6:35 pm
Edoapra |