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Revision 4 as of 2013-09-12 09:34:10

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Xuanyuan

Contents

  1. Xuanyuan
    1. General keywords
      1. Direct
      2. Schwarz
      3. Maxmem
    2. Expert keywords
      1. Keyword3
      2. Keyword4
  2. Depend Files
  3. Examples

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.

Maxmem

Set maximum memory used in integral calculation. For example: 512MW and 4GW. MW is 1024**2 words. GW is 1024**3 words.

Expert keywords

Keyword3

xxx

Keyword4

xxx

Depend Files

Filename

Description

Format

Examples