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Displaying 26 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
Spin contamination for calculations including iron
Started By : Rasmus
3 531 Feb 17th 10:47 am
Sean
Running NWChem
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 305 Feb 14th 7:02 am
Sean
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 488 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 439 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 258 Feb 4th 10:29 am
Rangsiman
General Topics
Processing tools for Gaussian AIMD
Started By : Haji309
3 331 Feb 1st 7:02 am
Sean
NWChem functionality
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 445 Jan 28th 1:38 am
DanChQ
Running NWChem
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 206 Jan 24th 10:32 am
Bikash Patra
General Topics
compiling on centos~~ can't find Python.h
Started By : Zww9
10 779 Jan 18th 12:36 pm
Zww9
Compiling NWChem
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 269 Jan 13th 6:43 pm
Toshiharu Higuchi
NWChem functionality
Chelation energy
Started By : YuanqingWang
1 256 Jan 9th 7:22 am
Sean
General Topics
Euler propagator in rt_tddft
Started By : Bikash
2 349 Dec 28th 4:07 pm
Bikash
General Topics
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 218 Dec 23rd 7:34 am
Sean
General Topics
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 318 Nov 30th 2:04 pm
Dudektria
Running NWChem
QMMM and coordinates
Started By : Zzdbl520
2 426 Nov 22nd 12:37 am
Zzdbl520
QMMM
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
6 1872 Nov 18th 1:55 pm
Sean
NWChem functionality
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 366 Nov 11th 10:20 am
Edoapra
Running NWChem
converged movecs and number of parallel processes
Started By : Zyzhang
2 293 Nov 9th 7:38 pm
Edoapra
Running NWChem
AO overlap for different geometries
Started By : Chemicalcraig
2 350 Nov 8th 11:27 am
Chemicalcraig
General Topics
Feature request: improve MO output
Started By : WillEverett
1 408 Oct 20th 7:30 am
Sean
NWChem functionality
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 802 Sep 22nd 7:13 am
Lujb15
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 411 Sep 21st 2:36 pm
Jhammond
Running NWChem
lines of tension within a nanostructure
Started By : Afdemoura
2 361 Sep 12th 7:39 am
Afdemoura
General Topics
theory vs sptheory
Started By : Bjhanson
3 284 Sep 7th 3:25 pm
Bjhanson
General Topics
generation of log file
Started By : Satvinder singh
1 351 Sep 6th 9:07 am
Sean
Running NWChem
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 326 Sep 6th 8:47 am
Sean
General Topics
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