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| === Keyword1 === | === Direct === {{{#!wiki Ask for integral direct calculations. }}} === Schwarz === {{{#!wiki Used with direct, ask for Schwarz equality prescreening. }}} Examples: {{{ $xuanyuan Direct Shcwarz $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)) }}} Examples: {{{ $xuanyuan scalar heff 3 $end }}} === Socint & Hsoc === |
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| === Keyword2 === | === Cholesky === |
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| xxx | 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. |
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Examples: {{{ $xuanyuan Cholesky S-CD 1.d-5 $end }}} |
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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 Shcwarz $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))
Examples:
$xuanyuan scalar heff 3 $end
Socint & Hsoc
xxx
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
Keyword3
xxx
Keyword4
xxx
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