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Displaying 25 results for: Xiongyan21 Posts
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Geometry convergance problems for organometallic compound
Started By :
StarkEffect
4
520
Nov 30th 8:11 pm
Xiongyan21
NWChem functionality
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By :
Xiongyan21
1
114
Oct 31st 10:34 pm
Xiongyan21
General Topics
Can optical rotation calculation with dft use aug-cc-pvdz
Started By :
Xiongyan21
1
180
Sep 5th 3:32 pm
Xiongyan21
Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By :
Florianj
1
688
Sep 5th 1:18 am
Xiongyan21
NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By :
Xiongyan21
2
247
Aug 15th 2:50 am
Xiongyan21
Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By :
Jtrkiller2018
2
728
Aug 5th 9:04 pm
Xiongyan21
General Topics
Optimization of H2O
Started By :
Hong420
2
213
Jul 23rd 5:16 pm
Hong420
Running NWChem
SCF energy of the NWChem sample (H2O)
Started By :
Hong420
15
487
Jul 10th 5:31 pm
Hong420
Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By :
Frizingtemp
1
282
Jul 5th 8:16 pm
Xiongyan21
General Topics
Calculating oscillator strengths
Started By :
Jmk12
2
264
Jul 3rd 9:48 am
Jmk12
Running NWChem
Different CCSD correlation energies between TCE and legacy CCSD code
Started By :
Chiensh
2
240
May 29th 7:10 pm
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By :
Xiongyan21
4
423
May 17th 8:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By :
Xiongyan21
1
581
May 6th 10:33 pm
Xiongyan21
General Topics
QMD to simulate time-resolved IR
Started By :
Xiongyan21
4
383
Apr 15th 8:41 pm
Xiongyan21
Running NWChem
Possible to restart CCSD or CCSDT TCE calculations?
Started By :
Ultra
3
303
Apr 3rd 4:48 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By :
Xiongyan21
2
425
Apr 1st 5:46 am
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By :
Xiongyan21
11
1428
Mar 10th 7:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By :
Xiongyan21
3
438
Mar 4th 8:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By :
Stephenyuwono
1
280
Feb 24th 1:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By :
Xiongyan21
4
519
Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By :
Aja134
1
354
Feb 6th 12:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By :
Faklerus
8
761
Jan 29th 5:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By :
Xiongyan21
4
435
Jan 18th 7:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By :
Xiongyan21
3
2014
Jan 14th 12:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By :
Yangli12
7
724
Jan 13th 9:05 pm
Xiongyan21
Running NWChem
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