Xuanyuan

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

Heff

xx

Socint

xxx

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

Depend Files

Examples