| Thread Title |
Replies |
Views |
Last Action |
NWPW calculation for Mg 2+
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0 |
1786 |
Feb 11th 8:06 am
Btam125 |
Parameters extraction from NWChem output
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0 |
1703 |
Feb 3rd 10:58 am
KhunWasut |
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
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2 |
2362 |
Jan 24th 8:49 am
Jhammond |
One electron overlap integrals
|
3 |
2351 |
Jan 22nd 3:14 pm
ATenderholt |
COOP Diagram
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0 |
2030 |
Jan 21st 12:24 pm
Kperkins |
dispersion-corrected plane-wave dft
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0 |
2013 |
Jan 20th 7:48 am
Ivo |
BSSE calculation query
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0 |
2077 |
Jan 15th 12:07 pm
Neo |
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
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0 |
2100 |
Dec 28th 2:06 am
Vladimir |
COSMO output questions
|
4 |
3494 |
Dec 7th 2:29 pm
Seunmesele |
2EORB in Mk-MRCCSD
|
2 |
2001 |
Dec 7th 7:46 am
Vladimir |
Partial Occupancy NWPW Calculation
|
0 |
1789 |
Nov 17th 10:19 am
Kperkins |
How to create Dummy centres with a grid but no basis
|
4 |
2433 |
Oct 31st 5:52 pm
Edoapra |
Build as Shared Library
|
0 |
1898 |
Oct 22nd 6:44 am
David M. Rogers |
Real time propagation with atomic basis
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0 |
1944 |
Oct 17th 3:08 pm
PZJuly |
Natural Orbital Analysis from mp2nos
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0 |
1871 |
Oct 14th 9:02 am
David M. Rogers |
RESP2 charges
|
1 |
2396 |
Sep 19th 2:07 pm
P99 |
Radial integration
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0 |
1446 |
Sep 15th 10:54 am
Bob79 |
geometry optimization
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0 |
1557 |
Sep 4th 12:17 pm
Vitoversace |
fractional number of electrons with HF
|
9 |
2436 |
Jul 17th 7:56 pm
Nazarov |
about dplot functionality in a rt-tddft job
|
0 |
1334 |
Jul 17th 5:36 am
Abagg |
"number of contraction max"
|
1 |
1597 |
Jul 16th 4:13 pm
Edoapra |
2d Materials
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0 |
1532 |
Jul 10th 4:56 am
Chuard |
Mo overlap.
|
1 |
2156 |
Jul 1st 6:57 pm
Huub |
disp_dimer_ch4 QA case needs update for dispersion correction
|
3 |
1776 |
Jun 3rd 1:15 pm
Edoapra |
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
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4 |
4360 |
May 24th 3:47 am
Vladimir |