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How to account for Spin Contamination
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2
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1498
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June 13, 2023
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Read Archive file
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2
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1017
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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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1125
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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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1724
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May 4, 2023
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Irc set? rpath?
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1
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894
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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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942
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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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1670
|
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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1033
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March 4, 2023
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Scan and bend constraint
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1
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941
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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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1426
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February 23, 2023
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Dispersion for Hartree Fock
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4
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1087
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November 22, 2022
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States for CDFT-CI
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2
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1100
|
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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1716
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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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966
|
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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886
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October 13, 2022
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NMR chemical shifts
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9
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3133
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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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937
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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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763
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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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1158
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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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6162
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December 9, 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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2606
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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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2702
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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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2159
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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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3920
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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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1263
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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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1417
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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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1241
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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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1587
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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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1459
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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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5024
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August 12, 2020
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