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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 323 Sep 6th 8:47 am
Sean
General Topics
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 536 Aug 29th 1:34 pm
Den59
General Topics
incosistent DFT energies
Started By : Afdemoura
2 280 Aug 10th 5:48 am
Afdemoura
Running NWChem
trouble with M06-2X
Started By : Faklerus
6 399 Aug 1st 3:22 am
Faklerus
Running NWChem
DPLOT errors, movecs question
Started By : Checksum
3 476 Jul 28th 12:36 pm
Sean
Running NWChem
How to calculate polarizability
Started By : NWfmohri
4 507 Jul 27th 5:14 pm
NWfmohri
Running NWChem
running Nwchem in parallel
Started By : Neo
4 468 Jul 27th 9:55 am
Neo
Running NWChem
Electron density.cube file
Started By : P99
1 619 Jul 27th 7:34 am
Sean
General Topics
DFT convergence issues
Started By : Manndar22
1 411 Jul 27th 7:30 am
Sean
General Topics
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 307 Jul 18th 8:47 am
Sean
Running NWChem
nfreq failed in task raman
Started By : RamanRamanRaman
2 336 Jun 25th 11:15 pm
RamanRamanRaman
Running NWChem
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 519 Jun 10th 6:08 am
Danielreta
General Topics
2 atoms optimization failed
Started By : Me s
3 485 Mar 28th 10:01 am
Sean
General Topics
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 467 Mar 24th 10:07 am
Sean
Running NWChem
Problem with numerical frequency calculation
Started By : Olanky
2 674 Mar 16th 2:56 pm
Olanky
Running NWChem
problem in calculating mulliken charge
Started By : Zhenjiang
1 586 Mar 15th 8:36 am
Sean
Running NWChem
Problems with frequency calculations
Started By : Rasmus
1 577 Feb 29th 10:12 am
Sean
Running NWChem
total dft energy differs from partial energies
Started By : Stanos4
4 1241 Feb 26th 2:05 pm
Sean
Feedback
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 490 Feb 15th 4:12 pm
Hodg4890
Running NWChem
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 562 Feb 11th 3:09 am
Stanos4
Running NWChem
Polarizability
Started By : Michael
3 816 Feb 10th 8:11 am
Hua
General Topics
No geometry and basis in the database
Started By : Kayahan
6 867 Feb 8th 3:02 pm
Kayahan
Running NWChem
available GA memory not enough?
Started By : Sbbfifa
2 511 Jan 28th 1:04 pm
Sbbfifa
Running NWChem
graphene isotope
Started By : Holyriver6
1 689 Jan 22nd 12:47 pm
Sean
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 984 Jan 21st 7:52 pm
Jiangwr14
QMMM
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