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SAPT(0) Calculation for transition metal interaction
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3
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1201
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August 13, 2020
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Comparison of charge transfer energy according to SAPT0 with NBO
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3
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794
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September 20, 2020
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Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
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4
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816
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July 14, 2020
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Is there any wrong with the calculation about SAPT?Thank you for your help!
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2
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903
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July 11, 2020
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Question about SAPT's energy contributions
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3
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1041
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July 1, 2020
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SAPT0 calculation with ZORA for platinum metal complexes
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4
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1158
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August 27, 2020
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Error in SAPT calculation
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13
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903
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June 17, 2020
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SCF doesn't convergence
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6
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1832
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August 10, 2020
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Wrong with energy decomposition
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7
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1272
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August 9, 2020
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Publication of SAPT module
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3
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586
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May 22, 2020
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F-SAPT fatal error: DFHelper:put_tensor: write error
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1
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1075
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May 21, 2020
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FSAPT Error: A, B, and C are bonded?! 3c-2e bonds are not cool
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2
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628
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May 2, 2020
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Error for sapt dmp2 calculation
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7
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833
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April 22, 2020
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When I used psi4 for sapt calculation, the calculation was interrupted?
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9
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3788
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April 6, 2020
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SAPT0 with bsse_type=['cp'] is not working
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7
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1003
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March 30, 2020
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How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
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4
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730
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April 5, 2020
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sSAPT0 issues: out of disk
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5
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7043
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January 21, 2020
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SAPT (DFT) m062x
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3
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1497
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November 20, 2019
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SAPT PSIO Error - Scratch to Blame?
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2
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968
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January 13, 2020
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Unbelievable induction energy in SAPT0
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4
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947
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November 4, 2019
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Fatal Error: A Matrix is not SPD
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9
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2512
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December 28, 2019
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Troubles in SAPT calculation
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1
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685
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October 28, 2019
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DLU solver did not converge
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0
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697
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October 27, 2019
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F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
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1
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879
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October 22, 2019
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Is SAPT energy the hydrogen bond energy?
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2
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920
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October 16, 2019
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Running I-SAPT with molecule created "from_array"
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1
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1142
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October 7, 2019
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57/5000 I work transition metals dimer. psi4 missing the number of electrons
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7
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888
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December 3, 2019
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'Failed to converge' in sapt calculation
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7
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2468
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September 19, 2019
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About SAPT (DFT)
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3
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1871
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September 16, 2019
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The total binding energy in SAPT energy decomposition turns out to be positive
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7
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1970
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September 3, 2019
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