[molpro-user] How to input singlet Pi state ?(1)

[Chuanlu Yang]

molpro-user :

　Thanks! But I think what you said is not the key points.　 
The key problem is how to specify the singlet in molpro ? For Sigma state, singlet means close shell. However, Pi singlet cannot the case. In my impression, molpro usually give triplet when two orbitals are open. Obviously, we must get the two orbitals having opposite spin if we want singlet. In fact, molpro manual say the command ’open’ can specify the ‘+’ or ‘-’ of spin, but I find it no use.Now, I do not know what to do. 

Chuanlu Yang ， yangchuanlu at 263.net 
2005-10-7 

Here is the input 
Geometry={angstrom;
C
O,C,r
}
basis=avtz
r=1.5
UHF
wf,14,2,0
occ,5,2,1
open,5.1,
open,-1.2   
 
AND HERE IS THE OUTPUT
 
NR  ATOM    CHARGE       X              Y              Z
 
   1  C       6.00    0.000000000    0.000000000   -1.619103011
   2  O       8.00    0.000000000    0.000000000    1.215485972
 
 Bond lengths in Bohr (Angstrom)
 
  1--2  2.834588983
       (1.500000000)
 
 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         134
 NUMBER OF SYMMETRY AOS:          116
 NUMBER OF CONTRACTIONS:           92   (  38A1  +  22B1  +  22B2  +  10A2  )
 NUMBER OF CORE ORBITALS:           2   (   2A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        8   (   4A1  +   2B1  +   2B2  +   0A2  )
 
 
 NUCLEAR REPULSION ENERGY   16.93367197
 
 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 1 1 2   1 2 1 2 1 2 1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 1 1 1 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 1 1 1 1 2   1 2
 
 Eigenvalues of metric
 
         1 0.777E-03 0.292E-02 0.658E-02 0.121E-01 0.218E-01 0.436E-01 0.450E-01 0.797E-01
         2 0.947E-02 0.368E-01 0.465E-01 0.638E-01 0.153E+00 0.190E+00 0.242E+00 0.303E+00
         3 0.947E-02 0.368E-01 0.465E-01 0.638E-01 0.153E+00 0.190E+00 0.242E+00 0.303E+00
         4 0.150E+00 0.233E+00 0.339E+00 0.433E+00 0.664E+00 0.942E+00 0.112E+01 0.171E+01
 
 
 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11
 
     12.583 MB (compressed) written to integral file ( 48.3%)
 
     Node minimum: 5.767 MB, node maximum: 6.816 MB
 
 
 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    1202747.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:    1202747      RECORD LENGTH: 524288
 
 Memory used in sort:       1.76 MW
 
 SORT1 READ    3201232. AND WROTE     925318. INTEGRALS IN    3 RECORDS. CPU TIME:     0.24 SEC, REAL TIME:     0.38 SEC
 SORT2 READ    1856399. AND WROTE    2415093. INTEGRALS IN   44 RECORDS. CPU TIME:     0.09 SEC, REAL TIME:     0.96 SEC
 
 Node minimum:    1202747.  Node maximum:    1212346. integrals
 
 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000
 
 
 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        3.05       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         1.82      1.75
 REAL TIME  *         2.92 SEC
 DISK USED  *        34.19 MB
 GA USED    *         0.00 MB (max)       0.00 MB (current)
 **********************************************************************************************************************************
 
 SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT:   2   2  MS2= 0  NOPEN= 2
 
 ERROR EXIT
 CURRENT STACK:      MAIN
 
 
 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        3.05       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    OPER   
 
 PROGRAMS   *        TOTAL   UHF-SCF       INT
 CPU TIMES  *         1.83      0.00      1.75
 REAL TIME  *         2.92 SEC
 DISK USED  *        34.19 MB
 GA USED    *         0.00 MB (max)       0.00 MB (current)
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