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http://www.ch.ic.ac.uk/robb/casscf_benzene_handout.php

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1£©RHF/STO-3G Pop=Full Nosymm
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2£©CAS(6,6)/STO-3G Guess=(read,alter) Nosymm Pop=Full
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3£©#P  CAS(6,6)/STO-3G Guess=read Pop=Full Nosymm IOp(5/42=1)
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Number of orbitals to localize.
1                  Set up for CAS-MP2.

4£©#P  CAS(6,6)/STO-3G Guess=read Opt Pop=Full Nosymm
×¢£ºÔÚ STO-3G ϽøÐнṹÓÅ»¯¡£

5£©#P  CAS(6,6)/4-31G Guess=read Pop=Full Nosymm Geom=check
×¢£ºÔÚ4-31G ϽøÐе¥µãÄܵļÆËã¡£

6£©#P  CAS(6,6)/6-31G* Guess=read Opt Pop=Full Nosymm
×¢£ºÔÚÄ¿±ê»ù×é 6-31G* ϽøÐнṹÓÅ»¯¡£ÆäÊäÈëµÄ½á¹¹ÎļþÊÇ 4£©µÄÓÅ»¯½á¹¹¡£

ÎÒµÄÎÊÌâÊÇ£¬ÎªÊ²Ã´Òª½øÐÐµÚ 5£©²½µÄµ¥µãÄܵļÆËã¡£ÔÚÕâ¸öÀý×ÓÖУ¬Ò²¸ø³öÁËÔ­Òò£¬µ«ÎÒ²»ÄÜÀí½â£º
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Run a single point at the STO-3G optimised geometry using a double zeta basis set(e.g. 4-31G).

CAS(6,6)/4-31G
Guess=Read
Nosymm Pop=Full

Now project the 4-31G wavefunction onto a larger basis set.

Run a single point energy calculation(again at this geometry) using a double zeta plus polarisation basis set(e.g. 6-31G*).

It is important to do the above in two steps rather than projecting a STO-3G wavefunction straight onto a 6-31G* basis. This is too much change in the wavefunction for one step. A good rule of thumb is to project up one step at a time(either by increasing the split valence level or by increasing the highest angular momentum functions included in the basis set) e.g. STO-3G  4-31G  6-31G*  6-311G*  6-311G** etc.

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лл£¬ÕâÒ»µã¶ù¿´³öÀ´ÁË£¬µ«ÎªÊ²Ã´4-31Gʱֻ×÷µ¥µãÄܵļÆË㣬¶ø²»ÊÇÓÅ»¯£¿ÁíÍ⣬ÔÚ6-31G*ʱ£¬Æä¼¸ºÎ½á¹¹À´×ÔÓÚ STO-3GµÄ½á¹¹Îļþ¡£

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