KRCI input help

[Michael Chen]

Hi Dirac experts,

I am trying out the *KRCI module, but I can't seem to get it to run. I used the keyword in the manual, but the output log file told me to use another keyword.

I switched to the other keyword, but it is still the same error. What am I doing wrong?

Michael

[peterso...@gmail.com]

Dear Michael,

here is an example for UO but with an all-electron Hamiltonian.  Hopefully this helps.  Note one can combine GASSH and GASSPC, but my student used the older scheme below.

regards,  -Kirk

**DIRAC

.TITLE

UO   don't correlate the 6s and go to 3.0

.WAVE FUNCTION

.ANALYZE

**HAMILTONIAN

**ANALYZE

.MULPOP

*MULPOP

.VECPOP

1..oo

**INTEGRALS

*READIN

.UNCONTRACT

**WAVE FUNCTIONS

.RESOLVE

.SCF

.KRCI

*SCF

.CLOSED SHELL

96

.OPEN SHELL

1

4/20

.LSHIFT

1.0

.OLEVEL

1.0

.MAXITR

 100

.ERGCNV

1.0D-8

*KRCI

.CI PROGRAM

LUCIAREL

.INACTIVE

 41

.CIROOT

 8 1

.GASSH

 3

 7

 10

 84

.GASSPC

 12 14

 16 18

 18 18

.MAX CI

 1000

.MXCIVE

 12

.NOOCCN

*END OF DIRAC

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