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| Insert introduction of BDF module at here. | Xuanyuan is used to calculate one electron and two electron integrals. It is named after Chinese ancestor Xuanyuan Huangdi. |
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| === Keyword1 === | === Direct === |
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| xxx | Ask for integral direct calculations. |
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| === Keyword2 === | === Schwarz === |
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| xxx | Used with direct, ask for Schwarz equality prescreening. |
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| Examples: {{{ $xuanyuan Direct Schwarz $end }}} === Maxmem === {{{#!wiki Set maximum memory used in integral calculation. Unit can be MW and GW, i.e. Mega Words and Giga Words }}} Examples: {{{ $xuanyuan Maxmem 512MW $end }}} === RS === {{{#!wiki Range separation ERIs required. No default value. Suggested value: 0.33. }}} Examples: {{{ $xuanyuan Rs 0.33 $end }}} === Scalar & Heff === {{{#!wiki Scalar is a keyword to turn on scalar relativistic effects using sf-X2C (Heff=3) by default. Other options for Heff are (0, nonrelativistic; 1, sf-ZORA; 2, sf-IORA; 3/4, sf-X2C; 5, sf-X2C+so-DKH3 (spin-free); 21, sf-X2C with gradients) }}} Examples: {{{ $xuanyuan scalar heff 3 $end }}} === Socint & Hsoc === {{{#!wiki Socint is a keyword to turn on soc integral calculations in post-SCF steps. Default option for hsoc is 0 (only 1e-soc int). Other options are used in soint_util/somf2e.F90 for choosing different combinations of so1e and so2e operators. 0 so-1e 1 so-1e + somf (two-electron spin-orbit interaction is included via an effective fock operator) 2 so-1e + somf-1c (one-center approximation) 3 so-1e + somf-1c / no soo (turn off spin-other-orbit contributions) 4 so-1e + somf-1c / no soo + WSO_XC (use dft xc functional as soo part) 5 so-1e + somf-1c / no soo + WSO_XC(-2x: following Neese's paper scale dft part by -2 to mimic soo part) These options plus 10 gives the operators in BP approximations. In practice, hsoc=1 is the most accurate, and hsoc=2 is preferred for large molecules. Note if heff=5, then the one-electron part will be calculated in xuanyuan and stored in disc for so-DKH3 type one-electron spin-orbit term. The accuracy of such operator requires further tests. }}} Examples: {{{ $xuanyuan scalar heff 3 socint hsoc 2 $end }}} === Nuclear & Inuc === {{{#!wiki Inuc defines the nuclear charge distribution used in the V and pVp integrals, which can be 0 for point charge model (default), 1 for finite nucleus model by an s-type Gaussian function, and other finite nucleus models (N.Y.I). At present, Inuc = 1 has not been programmed for V, pVp (sf), and pVp (so). These integrals and their derivatives use point charge model only. For Za < 110, the nuclear charge radii are taken from Visscher and Dyall, At. Data and Nucl. Data Tables 67, 207, 1997 (in a.u). For Za >= 110, the nuclear charge radius is 0.57 + 0.836 * A^1/3^ (in fm), where the isotope mass number A is estimated by Za according to the A~Z relationship A(Za) = 0.004467 * Za^2^ + 2.163 * Za - 1.168. See Appendix A in D. Andrae, Phys. Rep. 336, 414, 2000, and D. Andrae, Nuclear charge density distributions in quantum chemistry, in Relativistic Electronic Structure Theory, Part 1: Fundamentals, P. Schwerdtfeger Ed., Theoretical and Computational Chemistry, Vol. 11, Elsevier, 2002. }}} === Cholesky === {{{#!wiki The following line contains a string and a float number. Set method and threshold of ERI Cholesky decomposition. S-CD for standard CD. 1c-CD for one center Cholesky decomposition. }}} Examples: {{{ $xuanyuan Cholesky S-CD 1.d-5 $end }}} |
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=== NoCheck === {{{#!wiki For Heff=21 only: check inverse variational collapse (IVC; see Liu and Kutzelnigg, J. Chem. Phys. 126, 114107, 2007). Stop (0; default) or not (1) in the case of IVC. IVC may lead to numerical instability, which may be serious in geometry optimization. }}} === NRDebug === {{{#!wiki In relativistic calculations, use a C-light of 10^8 to reproduce non-relativistic results (for debug only). }}} |
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Xuanyuan
Contents
Xuanyuan is used to calculate one electron and two electron integrals. It is named after Chinese ancestor Xuanyuan Huangdi.
General keywords
Direct
Ask for integral direct calculations.
Schwarz
Used with direct, ask for Schwarz equality prescreening.
Examples:
$xuanyuan Direct Schwarz $end
Maxmem
Set maximum memory used in integral calculation. Unit can be MW and GW, i.e. Mega Words and Giga Words
Examples:
$xuanyuan Maxmem 512MW $end
RS
- Range separation ERIs required. No default value. Suggested value: 0.33.
Examples:
$xuanyuan Rs 0.33 $end
Scalar & Heff
Scalar is a keyword to turn on scalar relativistic effects using sf-X2C (Heff=3) by default.
Other options for Heff are (0, nonrelativistic; 1, sf-ZORA; 2, sf-IORA; 3/4, sf-X2C; 5, sf-X2C+so-DKH3 (spin-free); 21, sf-X2C with gradients)
Examples:
$xuanyuan scalar heff 3 $end
Socint & Hsoc
Socint is a keyword to turn on soc integral calculations in post-SCF steps. Default option for hsoc is 0 (only 1e-soc int).
Other options are used in soint_util/somf2e.F90 for choosing different combinations of so1e and so2e operators.
0 so-1e
1 so-1e + somf (two-electron spin-orbit interaction is included via an effective fock operator)
2 so-1e + somf-1c (one-center approximation)
3 so-1e + somf-1c / no soo (turn off spin-other-orbit contributions)
4 so-1e + somf-1c / no soo + WSO_XC (use dft xc functional as soo part)
5 so-1e + somf-1c / no soo + WSO_XC(-2x: following Neese's paper scale dft part by -2 to mimic soo part)
These options plus 10 gives the operators in BP approximations. In practice, hsoc=1 is the most accurate, and hsoc=2 is preferred for large molecules.
Note if heff=5, then the one-electron part will be calculated in xuanyuan and stored in disc for so-DKH3 type one-electron spin-orbit term. The accuracy of such operator requires further tests.
Examples:
$xuanyuan scalar heff 3 socint hsoc 2 $end
Nuclear & Inuc
Inuc defines the nuclear charge distribution used in the V and pVp integrals, which can be 0 for point charge model (default), 1 for finite nucleus model by an s-type Gaussian function, and other finite nucleus models (N.Y.I). At present, Inuc = 1 has not been programmed for V, pVp (sf), and pVp (so). These integrals and their derivatives use point charge model only.
For Za < 110, the nuclear charge radii are taken from Visscher and Dyall, At. Data and Nucl. Data Tables 67, 207, 1997 (in a.u).
For Za >= 110, the nuclear charge radius is 0.57 + 0.836 * A1/3 (in fm), where the isotope mass number A is estimated by Za according to the A~Z relationship A(Za) = 0.004467 * Za2 + 2.163 * Za - 1.168. See Appendix A in D. Andrae, Phys. Rep. 336, 414, 2000, and D. Andrae, Nuclear charge density distributions in quantum chemistry, in Relativistic Electronic Structure Theory, Part 1: Fundamentals, P. Schwerdtfeger Ed., Theoretical and Computational Chemistry, Vol. 11, Elsevier, 2002.
Cholesky
- The following line contains a string and a float number. Set method and threshold of ERI Cholesky decomposition. S-CD for standard CD. 1c-CD for one center Cholesky decomposition.
Examples:
$xuanyuan Cholesky S-CD 1.d-5 $end
Expert keywords
NoCheck
For Heff=21 only: check inverse variational collapse (IVC; see Liu and Kutzelnigg, J. Chem. Phys. 126, 114107, 2007). Stop (0; default) or not (1) in the case of IVC.
IVC may lead to numerical instability, which may be serious in geometry optimization.
NRDebug
In relativistic calculations, use a C-light of 10^8 to reproduce non-relativistic results (for debug only).
Keyword3
xxx
Keyword4
xxx
Depend Files
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