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Questions regarding libwfa job control
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10
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1676
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March 15, 2023
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Q-Chem License Query
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1
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718
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March 9, 2023
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Q-Chem fatal error occurred in module progman/main.C, line 185:
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1
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1017
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March 4, 2023
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Using solvent in the Freezing String Method
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8
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1211
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March 1, 2023
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Creating electrostatic potential with external charge
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1
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759
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February 23, 2023
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V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
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5
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1048
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February 23, 2023
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Changing the order of atoms
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1
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1369
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February 23, 2023
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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3
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3769
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February 23, 2023
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Question for Standard nuclear orientation
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4
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1034
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February 22, 2023
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Cannot find IQmol support
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4
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1430
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February 21, 2023
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Broken link in the webinar
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0
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680
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February 17, 2023
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How to obtain rpath
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4
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1143
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February 17, 2023
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How to mix calculation methods for a big sized systems??
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3
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1136
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February 16, 2023
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Possible error in the manual
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3
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763
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February 16, 2023
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How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
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8
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1878
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February 14, 2023
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CCSD(T) calculations under big sized systems
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2
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1243
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February 14, 2023
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EOM-CCSD NDO outut
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3
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1292
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February 13, 2023
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Failed H2O simulation - Beginner
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4
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1028
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February 11, 2023
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How to obtain IRC figure
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3
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1689
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February 11, 2023
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Failed to read orbitals in a triplet PP calculation
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2
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941
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February 10, 2023
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Transition state from from reactant and product structures Vfile?
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1
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1244
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February 7, 2023
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Fixed carbon nanotube and optimize chain water
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3
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841
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February 6, 2023
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Change in energy in electric field is not what I would expect?
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2
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1148
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February 4, 2023
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System has a charge
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10
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1212
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February 3, 2023
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Is Nucleus-field progress useful to chemists?
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5
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1107
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February 1, 2023
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ASCI with SYMMETRY
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1
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749
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January 30, 2023
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Crash reporter still active?
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2
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771
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January 30, 2023
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Spin-flip EOM discontinuities
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2
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1112
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January 19, 2023
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Could not open driver file in ReadDriverFromDisk
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1
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932
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January 18, 2023
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Dummy atom and pes_scan
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5
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1156
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January 14, 2023
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