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Having troubles in configuring remote servers for IQmol
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3
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1572
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November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
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1771
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November 21, 2022
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How to output electrostatic moments?
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3
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1885
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November 19, 2022
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Dipole matrix for AO basis
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3
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2407
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
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808
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November 18, 2022
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Symmetry of normal modes
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1
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845
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November 15, 2022
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Memory And Server Configuration
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0
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689
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November 14, 2022
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Frequency Problem
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4
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1043
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November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
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2445
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November 10, 2022
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
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1644
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November 10, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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1407
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November 2, 2022
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IRC calculation out file
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2
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1253
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October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
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1177
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October 23, 2022
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CIS roots changing order during optimization
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3
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947
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October 21, 2022
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Restarting PES scan
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2
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1020
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October 19, 2022
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Using pyscf molecular coefficients as input
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1
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1795
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October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
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802
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October 15, 2022
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MECP by considering spin orbit coupling
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0
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776
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October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
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991
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October 15, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
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1025
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October 12, 2022
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Fatal error in newfileman.c
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6
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2981
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October 11, 2022
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Weird Behavior with New Geometry Optimizer
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1
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973
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October 11, 2022
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How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
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825
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October 11, 2022
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Warning while doing SOC
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2
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1255
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October 11, 2022
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Q-Chem fatal error occured while uncontracting the basis set
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7
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1194
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October 11, 2022
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Geometry Optimized Structure with 10 imaginary frequencies
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6
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1825
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October 7, 2022
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Problems with Vibronic calculations?
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6
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886
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October 6, 2022
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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
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2066
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October 6, 2022
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Zeroed out Hessian technique
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2
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1222
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September 30, 2022
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Periodic Calculations in Q-Chem
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1
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919
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September 26, 2022
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