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Displaying 25 results for: Huub Posts
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pcseg-n
Started By : Frj
5 2293 Apr 25th 11:17 am
Huub
General BSE Topics
ANO_RCC basis set missing bits
Started By : Lixpas
3 1880 Apr 25th 10:27 am
Huub
General BSE Topics
How to calculate the free energy from the nwchem output file
Started By : Mhiranya
2 1478 Apr 25th 8:34 am
Mhiranya
General Topics
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
Started By : DanielaT
6 1916 Apr 25th 5:18 am
DanielaT
Running NWChem
calculate potential energy of atoms
Started By : Neo
1 1358 Apr 24th 9:47 am
Huub
General Topics
spherical basis set causes segmentation violation error?
Started By : Dongxia
4 1453 Apr 21st 5:03 pm
Edoapra
Running NWChem
B2-LYP
Started By : P99
3 1524 Apr 20th 7:51 am
P99
General Topics
How to print the center of charge?
Started By : Ylniu
2 1033 Apr 17th 8:41 am
Huub
Running NWChem
Compiling NWChem 6.3 on BlueGene/Q
Started By : Twk
5 1884 Apr 16th 1:52 pm
Huub
Compiling NWChem
META NWChem Website Fixed Width Layout
Started By : Exbuhe
2 915 Apr 16th 5:45 am
Exbuhe
General Topics
Enabling TCE_CUDA
Started By : Nino
1 1484 Apr 15th 4:48 pm
Huub
Compiling NWChem
convergence issue in CPHF: lkain
Started By : Leboss
1 1270 Apr 14th 1:04 pm
Leboss
Running NWChem
Water and gas phase environment
Started By : Prash kur
2 1009 Apr 13th 4:37 am
PRASH KUR
Running NWChem
which would be the optimal hardware for future Nwchem versions ?
Started By : Edrisse.chermak
2 974 Apr 12th 6:47 am
Edrisse.chermak
General Topics
CDFT constain charge for help
Started By : Tfliu
2 1661 Apr 10th 11:13 pm
Tfliu
General Topics
Compiling NWChem with VampirTrace on Titan
Started By : Jagode
1 1275 Apr 10th 4:11 pm
Huub
Compiling NWChem
Question about flipping of molecular orbital coefficients in DFT.
Started By : Ylniu
2 1373 Apr 10th 3:11 am
Ylniu
Running NWChem
movecs_fragment: open shell mismatch
Started By : ThomasNiehaus
1 2122 Apr 9th 12:07 am
Huub
Running NWChem
TCE Frequencies calculation
Started By : Hansly
1 1346 Apr 8th 11:51 pm
Huub
Running NWChem
MCSCF calculation of a lithium triplet dimer (edited on April 7th)
Started By : Kmh603
1 2307 Apr 8th 11:40 pm
Huub
Running NWChem
Two Molecule System Doesn't Optimize
Started By : Lkbalhorn
1 1253 Apr 8th 7:39 pm
Huub
General Topics
Fortran runtime error: Bad value during floating point read
Started By : Ifrit
1 10631 Apr 8th 7:28 pm
Huub
General Topics
APPLICATION TERMINATED WITH THE EXIT STRING....
Started By : Mhiranya
1 3083 Apr 8th 7:11 pm
Huub
General Topics
Understanding Numerical Gradients with TD-DFT
Started By : Pvallett
1 1383 Apr 8th 6:39 pm
Huub
General Topics
RESP example??
Started By : Grad
1 1516 Apr 8th 6:31 pm
Huub
General Topics
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