General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 10001 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12338 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
geometry optimazation rings system
 0 1196 Jan 15th 11:47 pm
YALDA88
antiferromagnetic coupling
 3 1553 Jan 15th 8:03 am
YALDA88
This error has not yet been assigned to a category
 3 2092 Jan 4th 11:05 am
Giaccai
Please help with MP2 TZ Energy calculations
 1 1326 Dec 24th 12:48 pm
Sean
visualization of resulted densities from a rt-tddft calculation
 0 1333 Dec 22nd 3:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
 7 2332 Dec 17th 10:13 am
Sean
Difference in ahlrich vtz & tzv
 0 1647 Dec 16th 11:18 am
Michael
printing hessian with greater precision
 6 3037 Dec 10th 2:29 pm
Tsenf
Wall time vs CPU time
 8 2019 Dec 10th 10:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
 1 1401 Dec 9th 3:22 am
P99
SFT SCF Convergence Issues
 2 1904 Dec 3rd 7:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
 1 1686 Nov 28th 11:40 pm
Jhammond
problem with RT-TDDFT script
 0 1148 Nov 26th 8:21 am
Dsd
Accessing electron density from dplot via python
 10 2916 Nov 26th 4:50 am
Mjw99
CIS v. RPA in TDDFT calculations
 1 2509 Nov 23rd 6:54 pm
Edoapra
Many large negative frequencies
 6 2235 Nov 2nd 8:58 am
Pdpatel
partial dos for clusters
 0 1105 Oct 29th 10:51 am
Bin4673
Problems with Resonance Raman Calculation
 6 1608 Oct 29th 7:15 am
Ezshay
Diabatic coupling using CDFT
 0 1365 Oct 26th 11:45 pm
St
Electron transfer between two different conjugated molecules
 4 8734 Oct 26th 1:21 am
St
Better way to perform a Broken Symmetry calculation
 0 1397 Oct 25th 1:29 pm
LonelySpooky
NOSCF
 0 1378 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
 1 1412 Oct 20th 12:49 pm
Sean
Gradient units
 0 1309 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
 0 1158 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
 1 1330 Oct 16th 2:59 pm
Sean

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