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How to do the vibrational emission spectrum ？
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1
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345
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July 22, 2023
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Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
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8
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452
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July 17, 2023
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How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
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1
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515
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July 6, 2023
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SCF failed to converge in CDFT
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3
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707
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July 6, 2023
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Optimize charge
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1
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227
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June 24, 2023
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Visualizing output containing ghost atoms
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5
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402
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June 13, 2023
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How to account for Spin Contamination
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2
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375
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June 13, 2023
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Read Archive file
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2
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362
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June 6, 2023
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Constructing CHARMM input for QM/MM
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3
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415
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May 19, 2023
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How to get oscillator strength EOM-CCSD
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5
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626
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May 4, 2023
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Irc set? rpath?
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1
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402
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March 20, 2023
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Best way to copy opt geomety to other job
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1
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400
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March 18, 2023
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How to obtain mass-weighted coordinate
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2
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623
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March 6, 2023
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How to print the symmetry of molecular orbitals In the output file?
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1
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394
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March 4, 2023
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Scan and bend constraint
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1
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365
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February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
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367
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February 23, 2023
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Dispersion for Hartree Fock
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4
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432
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November 22, 2022
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States for CDFT-CI
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2
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463
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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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565
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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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403
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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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371
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October 13, 2022
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NMR chemical shifts
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9
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953
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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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403
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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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352
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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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683
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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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3505
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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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1866
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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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1133
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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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1536
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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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846
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June 2, 2021
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