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Q-Chem specific questions

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MPI and OpenMP not using multiple nodes
— dahvyd
 1 20553 By: rangsiman >>
On: Wed Apr 18, 2018 3:31 am
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How to set up a transition state search and how to set up and use frozen string
— rt401
 0 18 By: rt401 >>
On: Tue Apr 17, 2018 10:35 pm
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A quick question about GDIIS optimization algorithm
— belladaisy2018
 1 248 By: belladaisy2018 >>
On: Wed Apr 11, 2018 2:18 am
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How to implement correct EDA for diradical species with DFT
— chf42
 0 491 By: chf42 >>
On: Mon Apr 02, 2018 4:23 pm
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Print out coupled cluster density matrix
— lonelygleaner
 0 543 By: lonelygleaner >>
On: Thu Mar 29, 2018 4:07 pm
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Plotting Dyson Orbitals in IQMol
— bounty
 3 1291 By: sgozem >>
On: Tue Mar 27, 2018 11:16 pm
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ESP of the transition density
— lwmod
 0 849 By: lwmod >>
On: Thu Mar 22, 2018 9:44 am
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Order of d,f,g orbitals
— bikash
 2 1011 By: bikash >>
On: Thu Mar 15, 2018 8:08 pm
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Overlap matrix
— wnarvaez
 1 23316 By: ericb >>
On: Thu Mar 01, 2018 10:06 pm
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Performance of EDA of single bonds within KS DFT
— Q_ac
 0 1518 By: Q_ac >>
On: Tue Feb 20, 2018 7:00 pm
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binding energy dimer
— Axel Pell
 0 1941 By: Axel Pell >>
On: Wed Feb 07, 2018 1:01 pm
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How to specify ECPs for BASIS2 basis?
— laura
 1 6357 By: pavel >>
On: Fri Jan 19, 2018 12:03 pm
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Excitation energy is negative when using EOM-EE-CCSD?
— laura
 1 5190 By: pavel >>
On: Fri Jan 19, 2018 11:48 am
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Geometry Optimization with Constraints
— gpw501
 2 21866 By: atanuach >>
On: Thu Dec 21, 2017 11:25 pm
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SRC2 XC-functional
— sthomas
 0 15695 By: sthomas >>
On: Thu Dec 07, 2017 10:26 pm
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Multipole field
— chemist
 0 18256 By: chemist >>
On: Tue Nov 28, 2017 10:50 pm
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Error for EDA fragment calculation
— Q_ac
 0 24213 By: Q_ac >>
On: Tue Nov 07, 2017 2:21 pm
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Problem with CDFT-CI
— somananda
 1 29468 By: barrozo >>
On: Fri Nov 03, 2017 7:54 pm
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Problem in calculation of Dyson orbitals for EOM-IP spin-orbit states
— soumitra
 3 35331 By: pavel >>
On: Fri Nov 03, 2017 6:20 am
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Error in compiling ezDyson with GSL libraries
— chemistry
 0 21865 By: chemistry >>
On: Wed Nov 01, 2017 9:36 pm
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default value of sos_factor
— wazoo42
 0 24876 By: wazoo42 >>
On: Sat Oct 21, 2017 10:05 pm
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Basis set for Iodine
— chemistry
 0 23927 By: chemistry >>
On: Fri Oct 20, 2017 6:02 am
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Q-Chem ADC natural orbitals of excited states
— cxl
 0 24581 By: cxl >>
On: Mon Oct 09, 2017 4:26 pm
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TDDFT Long-range corrected functionals
— matthew90
 0 24947 By: matthew90 >>
On: Mon Oct 02, 2017 7:02 am
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restarting job in excited state geometry optimization
— clmzrl
 0 24052 By: clmzrl >>
On: Tue Sep 26, 2017 6:04 am

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iOpenShell » Q-Chem specific questions