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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
available GA memory not enough?
Started By : Sbbfifa
2 583 Jan 28th 12:04 pm
Sbbfifa
Running NWChem
graphene isotope
Started By : Holyriver6
1 740 Jan 22nd 11:47 am
Sean
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1046 Jan 21st 6:52 pm
Jiangwr14
QMMM
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 1101 Jan 19th 3:12 am
LonelySpooky
General Topics
reforming Gaussian user
Started By : 4rhanes
1 709 Jan 14th 10:51 am
Sean
Running NWChem
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 728 Dec 24th 11:48 am
Sean
General Topics
RT-TDDFT basis set convergence
Started By : Extremis
7 1236 Dec 17th 9:13 am
Sean
General Topics
Initial velocities in QMD
Started By : Fabio
1 661 Nov 30th 9:20 am
Sean
NWChem functionality
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 5625 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 760 Nov 19th 9:32 am
Sean
Running NWChem
NWchem print hessian during qmd
Started By : Fabio
1 722 Nov 16th 8:38 am
Sean
NWChem functionality
Many large negative frequencies
Started By : Pdpatel
6 1207 Nov 2nd 7:58 am
Pdpatel
General Topics
Problems with Resonance Raman Calculation
Started By : Ezshay
6 973 Oct 29th 6:15 am
Ezshay
General Topics
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 643 Oct 20th 11:49 am
Sean
General Topics
DFT calculation issues.
Started By : Mike792
1 654 Oct 16th 1:59 pm
Sean
General Topics
Charged interstitial atom
Started By : AlexanderLV
6 1288 Sep 15th 11:51 pm
AlexanderLV
NWChem functionality
Fail to converge
Started By : Btam125
1 721 Aug 12th 8:27 am
Sean
Running NWChem
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 600 Jul 25th 6:11 am
Y.t.azar
General Topics
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 581 Jul 23rd 1:28 am
Dot matrix madness
General Topics
linear response TDDFT calculations
Started By : Ph1130835
10 1781 Jul 2nd 4:01 am
Ph1130835
General Topics
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 1479 Jun 30th 11:02 pm
Tatireddy
Running NWChem
Energy Minimization
Started By : Amirmehdi
1 750 Jun 30th 2:41 pm
Sean
General Topics
difference between dft energy and dft optimize
Started By : Neo
1 801 Jun 16th 7:43 am
Sean
General Topics
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 1030 Jun 6th 9:48 am
Sean
General Topics
Partial charges on the atom
Started By : Btam125
9 1058 May 18th 9:52 am
Sean
General Topics
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