Subject: Need help for ACSSCF SOC calculation in G98!

From: WeiQuan Tian <[email-masked]>
Date: Tue, 4 Jan 2000 14:07:42 -0500 (EST)

Dear All:

 I used test301 in G98 to test the triplet SOC calculation ( I changed the
original siglet to triplet). The following is the main output:

  *********************************************
 %chk=test301
 ------------------
 #p uhf/sto-3g test
 ------------------
 1/38=1/1; 
 2/17=6,18=5/2; 
 3/11=2,25=1,30=1/1,2,3; 
 4/7=2/1; 
 5/5=2,32=1,38=4/2; 
 6/7=2,8=2,9=2,10=2,28=1/1; 
 99/5=1,9=1/99; 
 Leave Link 1 at Tue Jan 4 13:56:24 2000, MaxMem= 0 cpu:  0.2
 (Enter /g98/l101.exe) 
 --------------------------------------------
 Gaussian Test Job 301 (Part 1): FORMALDEHYDE
 --------------------------------------------
 Symbolic Z-matrix: 
 Charge = 0 Multiplicity = 3
 C
 O 1 RCO
 X 1 1.  2 90. 
 X 1 RCX 3 LXC 2 180.  0
 H 4 RXH 1 LXH 3 180.  0
 X 4 1.  5 90.  1 180.  0
 H                    4    RXH      6     90.      5     180.     0 
       Variables: 
  RCX 0.595
  RXH 0.9268
  RCO 1.212
  LXC 90. 
  LXH 90. 
 Leave Link 101 at Tue Jan 4 13:56:25 2000, MaxMem= 6291456 cpu:  0.3
 (Enter /g98/l202.exe)                                    
......
......

%chk=test301
 %nosave
 ------------------------------------------------------
 #p cas(2,2,spin)/6-31g** 5d guess=read geom=check test
 ------------------------------------------------------
 1/29=2,38=1/1; 
 2//2; 
 3/5=1,6=6,7=101,8=1,25=1,32=1/1,2,3,19; 
 4/5=1,7=6,17=2,18=2,21=10/1,5; 
 5/5=2,17=11000000,28=2,32=1,47=2/10; 
 6/7=2,8=2,9=2,10=2,28=1/1; 
 99/5=1,9=1/99; 
 Leave Link 1 at Tue Jan 4 13:56:39 2000, MaxMem= 0 cpu:  0.3
 (Enter /g98/l101.exe)                       
....
.....
 Initial guess read from the checkpoint file: 
test301.chk
 Guess basis functions will be translated to current atomic coordinates. 
 Initial guess orbital symmetries: 
       Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) 
       Virtual (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) 
                 (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) 
                 (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) 
 Leave Link 401 at Tue Jan 4 13:56:53 2000, MaxMem= 6291456 cpu:  0.6
 (Enter /g98/l405.exe) 
          Truncation Level= 99999
          a= 0 b= 2 c= 0
          a=N/2 - s b=2s c=n- (a+b) 
          no. active orbitals (n)  2
          no. active ELECTRONS (N)= 2
          SLATER DETERMINANT BASIS
                                                  IRREPS TO BE RETAINED =
1 2 3 4
                                                  GROUP IRREP. MULT. TABLE
                                                      1 2 3 4
                                                      2 1 4 3
                                                      3 4 1 2
                                                      4 3 2 1
                                                  IRREP. LABELS FOR
ORBITALS
                                                   4 3
          BOTTOM WEIGHT= 3 TOP WEIGHT= 3
          PRIMARY BASIS FUNCTION= 1 2
          NO OF BASIS FUNCTIONS = 1 NO TO BE DELETED = 0
 TAPE READ ERROR
 TAPE READ ERROR
 TAPE READ ERROR                               

    The calculation stayed at l405 for initionizing the MCSCF forever with
the error :  TAPE READ ERROR . This was the same for another
triplet calculations. However, no problem with singlet calculation. 

  Thanks a lot for any suggestion!

  Wei Quan Tian

 Univ. of Guelph
 Canada