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Displaying 24 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 980 Jan 19th 4:12 am
LonelySpooky
General Topics
reforming Gaussian user
Started By : 4rhanes
1 647 Jan 14th 11:51 am
Sean
Running NWChem
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 693 Dec 24th 12:48 pm
Sean
General Topics
RT-TDDFT basis set convergence
Started By : Extremis
7 1152 Dec 17th 10:13 am
Sean
General Topics
Initial velocities in QMD
Started By : Fabio
1 616 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 5296 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 696 Nov 19th 10:32 am
Sean
Running NWChem
NWchem print hessian during qmd
Started By : Fabio
1 669 Nov 16th 9:38 am
Sean
NWChem functionality
Many large negative frequencies
Started By : Pdpatel
6 1105 Nov 2nd 8:58 am
Pdpatel
General Topics
Problems with Resonance Raman Calculation
Started By : Ezshay
6 919 Oct 29th 7:15 am
Ezshay
General Topics
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 593 Oct 20th 12:49 pm
Sean
General Topics
DFT calculation issues.
Started By : Mike792
1 614 Oct 16th 2:59 pm
Sean
General Topics
Charged interstitial atom
Started By : AlexanderLV
6 1211 Sep 16th 12:51 am
AlexanderLV
NWChem functionality
Fail to converge
Started By : Btam125
1 680 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
2 578 Jul 25th 7:11 am
Y.t.azar
General Topics
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 561 Jul 23rd 2:28 am
Dot matrix madness
General Topics
linear response TDDFT calculations
Started By : Ph1130835
10 1695 Jul 2nd 5:01 am
Ph1130835
General Topics
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 1387 Jul 1st 12:02 am
Tatireddy
Running NWChem
Energy Minimization
Started By : Amirmehdi
1 716 Jun 30th 3:41 pm
Sean
General Topics
difference between dft energy and dft optimize
Started By : Neo
1 765 Jun 16th 8:43 am
Sean
General Topics
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 973 Jun 6th 10:48 am
Sean
General Topics
Partial charges on the atom
Started By : Btam125
9 995 May 18th 10:52 am
Sean
General Topics
.cube Files (Output for Dplot)
Started By : J.Yevlig
10 2718 Apr 3rd 9:21 am
Sean
General Topics
BNL UV calcuation error "one spin state at a time"
Started By : Audmhugh
3 1778 Mar 31st 1:58 pm
Sean
Running NWChem
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