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dirac interface-- Fatal error in mrcc.

yanmeiyu
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8 years 7 months ago #195 by yanmeiyu

Replied by yanmeiyu on topic dirac interface-- Fatal error in mrcc.

Dear Kallay,

After I have got the first excited state sucessfuly, I want to deep my calculation to get transition dipole moment between the ground state and the first excited state.

So MINP has a small change, like

iface=dirac
calc=CCSD
mem=75000MB
symm=0
dens=5
nstate=2
ciguess=on
1
1 1 7 6 1.0
refdet=vector
1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
As before, I have got the MDPROP file from my dirac run. My dirac input is like
!
**DIRAC
.TITLE
Cd+ ion. DHF test calculations.
.WAVE F
.PROPERTIES
.4INDEX
.ANALYZE
**ANALYZE
.MULPOP
*MULPOP
.VECPOP
1..100
#################################
**HAMILTONIAN
.DOSSSS
**INTEGRALS
*READIN
.UNCONTRACT
**WAVE FUNCTIONS
.SCF
*SCF
.EVCCNV
1.0E-9 1.0E-8
.CNVINT
0.01 0.0001
.CLOSED SHELL
46
.MAXITR
50
**PROPERTIES
.DIPOLE
**MOLTRA
.ACTIVE
energy -2.0 20.0 0.1
*PRPTRA
.OPERATOR
'Dipole '
DIAGONAL
XDIPLEN
YDIPLEN
ZDIPLEN
*END OF

But, my mrcc run stop by
"Property integrals are missing!
Unable to calculate transition moments! "

What is the problem? Is because I did not output the property integral correctly or I did not write mrcc input correctly? Thank you very much for your further instruction.

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yanmeiyu
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8 years 7 months ago - 8 years 7 months ago #196 by yanmeiyu

Replied by yanmeiyu on topic dirac interface-- Fatal error in mrcc.

the outfile is attached

File Attachment:

File Name: Cd.zip
File Size:3 KB

Attachments:

Cd.zip

Last edit: 8 years 7 months ago by yanmeiyu.

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kallay
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Mihaly Kallay

8 years 7 months ago #197 by kallay

Replied by kallay on topic dirac interface-- Fatal error in mrcc.

Could you also post the Dirac .mol file?

Best regards,
Mihaly Kallay

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yanmeiyu
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8 years 7 months ago #198 by yanmeiyu

Replied by yanmeiyu on topic dirac interface-- Fatal error in mrcc.

yes thank you

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kallay
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Mihaly Kallay

8 years 7 months ago #199 by kallay

Replied by kallay on topic dirac interface-- Fatal error in mrcc.

Could you try it again? The file has not been attached.

Best regards,
Mihaly Kallay

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yanmeiyu
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8 years 7 months ago - 8 years 7 months ago #200 by yanmeiyu

Replied by yanmeiyu on topic dirac interface-- Fatal error in mrcc.

INTGRL
Cd+ DHF+REL-CCSD Dyall.vtz basis
Basis from Ken Dyall
C 1 1 2 Y X
48. 1
Cd .0000000000 0.0000000000 0.0000000000
LARGE BASIS d-aug-dyall.cv2z
FINISH

Attachments:

Cd_Cd.zip

Last edit: 8 years 7 months ago by yanmeiyu.

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dirac interface-- Fatal error in mrcc.

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