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Latest IQmol from GitHub refuses to compile
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5
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834
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January 6, 2024
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QC_MD VIBRATIONAL spectra
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1
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443
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December 21, 2023
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How to troubleshoot artifical negative frequencies
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5
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941
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November 20, 2023
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For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
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1
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588
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November 13, 2023
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Feeding ezDyson with DFT orbitals
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0
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398
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November 6, 2023
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Printing specific COVPs
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2
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528
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October 6, 2023
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Problem with output
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1
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408
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October 5, 2023
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Multiprocessor, gpu and iqmol
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3
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560
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August 28, 2023
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Parallel Q-Chem Jobs
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2
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607
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August 23, 2023
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Error in Q-Chem run part 1
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4
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615
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July 31, 2023
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Hardware for running Q-Chem
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0
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391
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July 25, 2023
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How to do the vibrational emission spectrum ？
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1
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500
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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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671
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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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810
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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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1001
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July 6, 2023
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Optimize charge
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1
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420
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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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636
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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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565
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June 13, 2023
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Read Archive file
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2
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537
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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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692
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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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812
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May 4, 2023
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Irc set? rpath?
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1
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506
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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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529
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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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836
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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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515
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March 4, 2023
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Scan and bend constraint
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1
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545
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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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582
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February 23, 2023
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Dispersion for Hartree Fock
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4
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573
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November 22, 2022
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States for CDFT-CI
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2
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721
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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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799
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November 4, 2022
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