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Q-Chem specific questions

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Splitting up a frequency calculation
— mrb289
 3 336 By: pavel >>
On: Tue Jul 10, 2018 7:16 am
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Error when running FREQ calculations with (any) PCM
— espottesmith
 1 302 By: pavel >>
On: Sun Jul 01, 2018 2:45 am
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Spin constraints for SF-DFT optimization and FSM pathways
— rymac
 4 566 By: rymac >>
On: Fri Jun 29, 2018 4:53 pm
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SF-ADC(3) analytical excited state gradient
— moabe
 1 427 By: pavel >>
On: Sun Jun 24, 2018 7:33 am
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ESP of the transition density
— lwmod
 1 4514 By: pavel >>
On: Tue May 22, 2018 4:40 pm
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overlap
— waldner
 1 1120 By: pavel >>
On: Tue May 22, 2018 4:32 pm
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How to set up a transition state search and how to set up and use frozen string
— rt401
 1 2234 By: pavel >>
On: Tue May 22, 2018 4:29 pm
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A quick question about GDIIS optimization algorithm
— belladaisy2018
 1 2892 By: pavel >>
On: Tue May 22, 2018 4:23 pm
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Printing frequency of the modes with 5 digits after the decimal
— sivasudhan
 0 415 By: sivasudhan >>
On: Tue May 15, 2018 4:28 am
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ADC(2) transition densites
— spneville
 0 480 By: spneville >>
On: Mon May 14, 2018 5:53 pm
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MPI and OpenMP not using multiple nodes
— dahvyd
 1 23663 By: rangsiman >>
On: Wed Apr 18, 2018 3:31 am
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How to implement correct EDA for diradical species with DFT
— chf42
 0 4193 By: chf42 >>
On: Mon Apr 02, 2018 4:23 pm
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Print out coupled cluster density matrix
— lonelygleaner
 0 4050 By: lonelygleaner >>
On: Thu Mar 29, 2018 4:07 pm
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Plotting Dyson Orbitals in IQMol
— bounty
 3 5594 By: sgozem >>
On: Tue Mar 27, 2018 11:16 pm
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Order of d,f,g orbitals
— bikash
 2 4844 By: bikash >>
On: Thu Mar 15, 2018 8:08 pm
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Overlap matrix
— wnarvaez
 1 27424 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 5118 By: Q_ac >>
On: Tue Feb 20, 2018 7:00 pm
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binding energy dimer
— Axel Pell
 0 5374 By: Axel Pell >>
On: Wed Feb 07, 2018 1:01 pm
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How to specify ECPs for BASIS2 basis?
— laura
 1 10700 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 9323 By: pavel >>
On: Fri Jan 19, 2018 11:48 am
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Geometry Optimization with Constraints
— gpw501
 2 27117 By: atanuach >>
On: Thu Dec 21, 2017 11:25 pm
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SRC2 XC-functional
— sthomas
 0 19325 By: sthomas >>
On: Thu Dec 07, 2017 10:26 pm
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Multipole field
— chemist
 0 22021 By: chemist >>
On: Tue Nov 28, 2017 10:50 pm
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Error for EDA fragment calculation
— Q_ac
 0 27645 By: Q_ac >>
On: Tue Nov 07, 2017 2:21 pm
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Problem with CDFT-CI
— somananda
 1 32095 By: barrozo >>
On: Fri Nov 03, 2017 7:54 pm

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iOpenShell » Q-Chem specific questions