[molpro-user] {SPAM}? IS THIS A BUG?
Liu X
liuxj at iccas.ac.cn
Wed Feb 2 09:15:56 GMT 2005
Dear all
There are my input and output
***,HCO+HNO2
memory,346,m
file,2,050128
print,orbital
basis={spdf,o,avtz;c;spdf,n,avtz;c;spdf,c,avtz;c;spd,h,avtz;c}
geometry={angstrom;nosym;
O
H 1 B1
N 1 B2 2 A1
O 3 B3 1 A2 2
D1
C 2 B4 3 A3 4
D2
H 5 B5 1 A4 3
D3
O 5 B6 1 A5 6
D4
}
B1 = 1.31249660
B2 = 1.25722742
B3 = 1.18201352
B4 = 1.32903547
B5 = 1.08528492
B6 = 1.18976818
A1 = 106.88071478
A2 = 118.40613247
A3 = 141.12503195
A4 = 110.34742463
A5 = 123.77205222
D1 = -0.89253494
D2 = 3.01301065
D3 = 68.77481132
D4 = 181.84874257
rhf
multi;occ,24;closed,9;wf,39,1,1
ci;occ,24;core,5;closed,9;wf,39,1,1
---
****************************************************************************
******************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
TOO MANY ACTIVE ORBITALS: 19 THIS VERSION ALLOWS 16
ERROR EXIT
CURRENT STACK: CIINP CIPRO MAIN
**************************************************
I have already gave the CLOSED card in CI
closed is 9 and occ is 24, thus active is only 15
why the program said 19 active orbitals?
Thank you
Best regards!
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