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About the How To category
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0
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250
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July 1, 2020
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Dispersion for Hartree Fock
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4
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48
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November 22, 2022
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States for CDFT-CI
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2
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52
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November 19, 2022
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Not clear about solvent_data file as an input of SMD model
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5
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56
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November 4, 2022
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Partial geom opt of a linear combination of distances
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5
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61
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November 4, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
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58
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October 13, 2022
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NMR chemical shifts
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9
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92
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October 7, 2022
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Force_field_params and LJ potential
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3
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62
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October 4, 2022
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How to write the input file to calculate the triplet excited energy transfer
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0
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55
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September 21, 2022
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If IQmol takes long to load on a Mac
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1
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384
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April 25, 2022
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Restarting calculations and performing multi-step jobs
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5
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1550
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December 9, 2021
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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5
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691
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August 7, 2021
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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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12
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595
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June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
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641
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June 15, 2021
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How to compute photoionization cross sections
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4
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423
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June 2, 2021
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How to compute Franck-Condon factors
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5
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841
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June 2, 2021
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
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282
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March 29, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
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404
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February 19, 2021
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Running QM/MM via NAMD
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0
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343
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December 24, 2020
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Optimization with constraint to hold atoms on a plane
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3
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317
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December 10, 2020
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Orbital concepts in quantum chemistry
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0
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394
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December 6, 2020
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How to compute SOCs and how to make sense out of them
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2
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849
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August 12, 2020
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
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1024
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July 30, 2020
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How to get quality graphics from IQmol
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0
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1251
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July 9, 2020
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How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
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0
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408
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July 6, 2020
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How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
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0
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562
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July 6, 2020
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How to use single precision in CC/EOM-CC calculations
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0
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284
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July 4, 2020
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How to troubleshoot EOM calculations
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0
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342
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July 3, 2020
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