| Thread Title |
Replies |
Views |
Last Action |
Verify the expression: C.transpose * S * C = I
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6 |
3042 |
Aug 12th 1:40 pm
Alexx |
incomplete atomic overlap matrix output from "print "overlap" "
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0 |
2020 |
Aug 8th 5:49 pm
Alexx |
Cartesian gaussian functions used in NWChem
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1 |
2102 |
Jul 25th 9:55 am
Edoapra |
Roothaan equation (F*C = S*C*E)
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1 |
3276 |
Jul 22nd 11:01 am
Edoapra |
Cartesian gaussian funcations and pure spherical harmonics
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1 |
3144 |
Jul 22nd 10:57 am
Edoapra |
overlap matrix of atomic orbitals
|
7 |
5744 |
Jul 12th 2:34 pm
Alexx |
extracting MOs from .movecs file
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1 |
4183 |
Jul 8th 9:04 am
Wl |
TDDFT plots
|
5 |
3773 |
Jun 26th 4:03 pm
Himadride |
Large numbers of bqs problem
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2 |
1861 |
Jun 26th 3:55 pm
MHermes |
initial orbital guess for MCSCF in NEB calculation
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0 |
1833 |
Jun 21st 7:12 pm
Vladimir |
pressure in thermo calculations
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0 |
1992 |
Jun 20th 10:14 pm
Jbaltrus |
Plot atomic orbitals
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2 |
2301 |
Jun 7th 1:31 am
Alessandro.chiesa |
Spherical vs cartesian basis sets
|
2 |
6528 |
Jun 7th 12:08 am
Jhammond |
A question about MP2 energy gradient
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2 |
2597 |
Jun 7th 12:03 am
Jhammond |
OLYP method
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1 |
2032 |
Jun 3rd 6:08 pm
Edoapra |
Is there an RTDB call to get the coordinates from the input file?
|
0 |
1757 |
Jun 2nd 2:59 pm
WillEverett |
BAND GAP
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0 |
1930 |
Jun 2nd 1:38 pm
Alfcanova |
DFT-D3 (vdW 3) Question
|
3 |
3702 |
May 30th 12:39 pm
Bert |
Electron-Transfer (ET) method added to PSPW
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0 |
1812 |
May 29th 2:03 pm
Quantiz |
Plane wave DFT- crystal optimizations
|
1 |
2838 |
May 29th 11:48 am
Bert |
Geometry Optimization with COSMO
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8 |
4593 |
May 24th 11:54 am
Bert |
tr_tddft and plotting
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2 |
1752 |
May 23rd 2:58 am
Heully |
hyperfine parameters in nwpw
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1 |
1834 |
May 20th 4:20 pm
Niri |
Off-diagonal Dipole Moment Elements betwen Excited States
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2 |
2052 |
May 9th 10:03 am
DouDou |
Point-Charge--Freq
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1 |
1904 |
May 7th 12:21 pm
Bert |