| Thread Title |
Replies |
Views |
Last Action |
Confused about someting in the cdft_newt subroutine
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0 |
1061 |
Nov 4th 3:37 pm
Jdhoward |
Link to CULGI software package on NWChem website
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2 |
930 |
Oct 2nd 6:10 am
Paul |
atom specific integration grid not fully compatible with atom tags
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0 |
950 |
Jul 27th 5:27 am
Marcof |
Eigenvectors failed to converge in nwChem 6.8
|
7 |
2214 |
May 24th 3:07 am
Agemuend |
X + COSMO
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3 |
1233 |
Feb 20th 3:47 am
Xiongyan21 |
NWChem 6.8: bug in molden file when symmetry is used
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1 |
1745 |
Dec 25th 10:14 am
Edoapra |
Bug in density Laplacian calculation in nwdft
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2 |
1186 |
Dec 7th 2:39 pm
Dmejiar |
availability of 6-311G titanium basis sets on PNNL BSE?
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0 |
1369 |
Nov 14th 10:27 am
Alexbalboa |
ccCA reference energy calculation correction
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0 |
1206 |
Sep 11th 10:25 pm
Drhaney |
ccCA code defect
|
1 |
1638 |
Sep 7th 10:23 am
Edoapra |
ESP (Electrostatic Potential in NWChem)
|
1 |
1932 |
Jul 18th 2:17 pm
Matrix2017 |
Basis Set Exchange website can't be opened
|
2 |
1356 |
Jun 28th 8:51 am
Anyeyu |
about wcut in nwpw_input?
|
2 |
1821 |
Feb 26th 5:55 am
Kwaldner |
PSPW code seems to be completely broken
|
7 |
1851 |
Feb 24th 2:23 am
Yesint |
rt-tdft example: Water TD-PBE0 resonant excitation
|
1 |
1858 |
Sep 29th 2:22 pm
Niri |
use maintenance versions (6.6.1, 6.6.2) for critical patches
|
1 |
2031 |
Aug 24th 1:52 pm
Den59 |
QMD Properties
|
2 |
2111 |
Jul 12th 7:04 am
Fteixeira |
Need help for MP2 calculation
|
3 |
2556 |
Jul 11th 10:14 am
Sujala |
radial densiity
|
0 |
1820 |
Jun 1st 11:15 pm
Anand bharadvaja |
Typo on Band Structure Paths on user's manual
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0 |
1930 |
Mar 7th 10:37 pm
Jud11 |
total dft energy differs from partial energies
|
4 |
3509 |
Feb 26th 2:05 pm
Sean |
Bug in Raman code
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0 |
3953 |
Feb 2nd 6:45 pm
Sean |
NWChem 6.6: bug in geometry optimization
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5 |
4007 |
Jan 28th 2:50 pm
Edoapra |
TDDFT excited state gradients and optimizations - labels of roots when using symmetry
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0 |
2135 |
Jan 28th 5:33 am
Rocfo |
N-N Bond Fragmentation
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0 |
1947 |
Jan 19th 3:13 pm
Iromkingman |