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Displaying 25 results for: Xiongyan21 Posts
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Geometry convergance problems for organometallic compound
Started By : StarkEffect
8 865 Jan 5th 8:28 pm
Xiongyan21
NWChem functionality
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 49 Jan 4th 7:35 pm
Xiongyan21
Running NWChem
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 462 Jan 2nd 8:38 pm
Xiongyan21
Running NWChem
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 186 Oct 31st 10:34 pm
Xiongyan21
General Topics
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 222 Sep 5th 3:32 pm
Xiongyan21
Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 737 Sep 5th 1:18 am
Xiongyan21
NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 270 Aug 15th 2:50 am
Xiongyan21
Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
2 779 Aug 5th 9:04 pm
Xiongyan21
General Topics
Optimization of H2O
Started By : Hong420
2 262 Jul 23rd 5:16 pm
Hong420
Running NWChem
SCF energy of the NWChem sample (H2O)
Started By : Hong420
15 555 Jul 10th 5:31 pm
Hong420
Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp
1 325 Jul 5th 8:16 pm
Xiongyan21
General Topics
Calculating oscillator strengths
Started By : Jmk12
2 320 Jul 3rd 9:48 am
Jmk12
Running NWChem
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh
2 283 May 29th 7:10 pm
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 464 May 17th 8:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 619 May 6th 10:33 pm
Xiongyan21
General Topics
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 354 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
2 464 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 1491 Mar 10th 7:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 518 Mar 4th 8:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 324 Feb 24th 1:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 569 Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 406 Feb 6th 12:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 810 Jan 29th 5:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 487 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 2064 Jan 14th 12:47 am
Dkumar.rav
Running NWChem
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