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Comparison of charge transfer energy according to SAPT0 with NBO
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3
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300
|
September 20, 2020
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Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
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4
|
278
|
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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284
|
July 11, 2020
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Question about SAPT's energy contributions
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3
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361
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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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324
|
August 27, 2020
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Error in SAPT calculation
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13
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363
|
June 17, 2020
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SCF doesn't convergence
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6
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432
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August 10, 2020
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Wrong with energy decomposition
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7
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395
|
August 9, 2020
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Publication of SAPT module
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3
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291
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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
|
318
|
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
|
237
|
May 2, 2020
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Error for sapt dmp2 calculation
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7
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389
|
April 22, 2020
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**Fatal Error: SCF::DF: Disk based algorithm requires
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3
|
959
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April 7, 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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476
|
April 6, 2020
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SAPT0 with bsse_type=['cp'] is not working
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7
|
384
|
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
|
314
|
April 5, 2020
|
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sSAPT0 issues: out of disk
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5
|
872
|
January 21, 2020
|
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SAPT (DFT) m062x
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|
3
|
728
|
November 20, 2019
|
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SAPT PSIO Error - Scratch to Blame?
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|
2
|
565
|
January 13, 2020
|
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What do the cube-files in I-SAPT visualize?
|
|
8
|
515
|
November 6, 2019
|
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Unbelievable induction energy in SAPT0
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|
4
|
461
|
November 4, 2019
|
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Fatal Error: A Matrix is not SPD
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|
9
|
1106
|
December 28, 2019
|
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Troubles in SAPT calculation
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|
1
|
394
|
October 28, 2019
|
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DLU solver did not converge
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|
0
|
335
|
October 27, 2019
|
|
F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
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|
1
|
367
|
October 22, 2019
|
|
Is SAPT energy the hydrogen bond energy?
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|
2
|
453
|
October 16, 2019
|
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Running I-SAPT with molecule created "from_array"
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|
1
|
446
|
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
|
388
|
December 3, 2019
|
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'Failed to converge' in sapt calculation
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|
7
|
1146
|
September 19, 2019
|
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About SAPT (DFT)
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|
3
|
899
|
September 16, 2019
|
