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Displaying 26 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 931 Jun 10th 6:08 am
Danielreta
General Topics
2 atoms optimization failed
Started By : Me s
3 666 Mar 28th 10:01 am
Sean
General Topics
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 714 Mar 24th 10:07 am
Sean
Running NWChem
Problem with numerical frequency calculation
Started By : Olanky
2 1171 Mar 16th 2:56 pm
Olanky
Running NWChem
problem in calculating mulliken charge
Started By : Zhenjiang
1 972 Mar 15th 8:36 am
Sean
Running NWChem
Problems with frequency calculations
Started By : Rasmus
1 903 Feb 29th 10:12 am
Sean
Running NWChem
total dft energy differs from partial energies
Started By : Stanos4
4 1895 Feb 26th 2:05 pm
Sean
Feedback
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 647 Feb 15th 4:12 pm
Hodg4890
Running NWChem
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 833 Feb 11th 3:09 am
Stanos4
Running NWChem
Polarizability
Started By : Michael
3 1184 Feb 10th 8:11 am
Hua
General Topics
No geometry and basis in the database
Started By : Kayahan
6 1239 Feb 8th 3:02 pm
Kayahan
Running NWChem
available GA memory not enough?
Started By : Sbbfifa
2 955 Jan 28th 1:04 pm
Sbbfifa
Running NWChem
graphene isotope
Started By : Holyriver6
1 1004 Jan 22nd 12:47 pm
Sean
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1304 Jan 21st 7:52 pm
Jiangwr14
QMMM
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 1579 Jan 19th 4:12 am
LonelySpooky
General Topics
reforming Gaussian user
Started By : 4rhanes
1 1021 Jan 14th 11:51 am
Sean
Running NWChem
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 931 Dec 24th 12:48 pm
Sean
General Topics
RT-TDDFT basis set convergence
Started By : Extremis
7 1616 Dec 17th 10:13 am
Sean
General Topics
Initial velocities in QMD
Started By : Fabio
1 879 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 7286 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 1018 Nov 19th 10:32 am
Sean
Running NWChem
NWchem print hessian during qmd
Started By : Fabio
1 996 Nov 16th 9:38 am
Sean
NWChem functionality
Many large negative frequencies
Started By : Pdpatel
6 1583 Nov 2nd 8:58 am
Pdpatel
General Topics
Problems with Resonance Raman Calculation
Started By : Ezshay
6 1203 Oct 29th 7:15 am
Ezshay
General Topics
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 942 Oct 20th 12:49 pm
Sean
General Topics
DFT calculation issues.
Started By : Mike792
1 851 Oct 16th 2:59 pm
Sean
General Topics
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