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Displaying 25 results for: Sean Posts
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Polarizability
Started By : Michael
3 1999 Feb 10th 8:11 am
Hua
General Topics
No geometry and basis in the database
Started By : Kayahan
6 1927 Feb 8th 3:02 pm
Kayahan
Running NWChem
available GA memory not enough?
Started By : Sbbfifa
2 1896 Jan 28th 1:04 pm
Sbbfifa
Running NWChem
graphene isotope
Started By : Holyriver6
1 1503 Jan 22nd 12:47 pm
Sean
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1817 Jan 21st 7:52 pm
Jiangwr14
QMMM
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 2829 Jan 19th 4:12 am
LonelySpooky
General Topics
reforming Gaussian user
Started By : 4rhanes
1 1516 Jan 14th 11:51 am
Sean
Running NWChem
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 1349 Dec 24th 12:48 pm
Sean
General Topics
RT-TDDFT basis set convergence
Started By : Extremis
7 2388 Dec 17th 10:13 am
Sean
General Topics
Initial velocities in QMD
Started By : Fabio
1 1314 Nov 30th 10:20 am
Sean
NWChem functionality
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 10955 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 1682 Nov 19th 10:32 am
Sean
Running NWChem
NWchem print hessian during qmd
Started By : Fabio
1 1440 Nov 16th 9:38 am
Sean
NWChem functionality
Many large negative frequencies
Started By : Pdpatel
6 2268 Nov 2nd 8:58 am
Pdpatel
General Topics
Problems with Resonance Raman Calculation
Started By : Ezshay
6 1646 Oct 29th 7:15 am
Ezshay
General Topics
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 1441 Oct 20th 12:49 pm
Sean
General Topics
DFT calculation issues.
Started By : Mike792
1 1362 Oct 16th 2:59 pm
Sean
General Topics
Charged interstitial atom
Started By : AlexanderLV
6 2247 Sep 16th 12:51 am
AlexanderLV
NWChem functionality
Fail to converge
Started By : Btam125
1 1426 Aug 12th 9:27 am
Sean
Running NWChem
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 1191 Jul 25th 7:11 am
Y.t.azar
General Topics
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 944 Jul 23rd 2:28 am
Dot matrix madness
General Topics
linear response TDDFT calculations
Started By : Ph1130835
10 3153 Jul 2nd 5:01 am
Ph1130835
General Topics
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 2411 Jul 1st 12:02 am
Tatireddy
Running NWChem
Energy Minimization
Started By : Amirmehdi
1 1386 Jun 30th 3:41 pm
Sean
General Topics
difference between dft energy and dft optimize
Started By : Neo
1 1400 Jun 16th 8:43 am
Sean
General Topics
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