Subject: CCL: G98 solvent field self-energy = -Inf

From: Matthew Zwier <matthew.zwier~at~hope.edu>
Date: Thu, 30 Oct 2003 00:43:42 -0500

Hello CCL,

I am performing CIS calculations in a spatially large (~100A) solvent 
field.  G98 frequently reports that the self energy of the charges (and 
hence nuclear repulsion after point charges) is +/-inf or +/-nan.  
Sample output is below.  What could be causing this?

Matt Zwier
matthew.zwier~at~hope.edu

--- G98 output ---

==> gaff10-md01-cis-sto3g.com.2363.out <==
 Self energy of the charges =                 -inf
 MM   energy of the charges =         0.0000000000
 Nuclear-Charge attraction  =         7.4635702759
   132 basis functions      396 primitive gaussians
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy       178.6160302949 Hartrees.
 Nuclear repulsion after solvent point charges=                -inf 
Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   132 RedAO= T  NBF=   132
 NBsUse=   132 1.00D-04 NBFU=   132
 INDO Guess failed.  Using Huckel.
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 integrals in memory in canonical form, NReq=    39760540.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RHF) =                -inf A.U. after   65 cycles
             Convg  =    0.3972D-01             -V/T =     inf
             S**2   =   0.0000
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /usr/local/g98/l502.exe.
 Job cpu time:  0 days  0 hours  5 minutes 56.4 seconds.
 File lengths (MBytes):  RWF=   19 Int=    0 D2E=    0 Chk=    1 Scr=    1

==> gaff10-md01-cis-sto3g.com.2355.out <==
 XYZ=   95.0000   15.4920   95.2000 Q=   -0.6497 A=    0.0000 R=    
0.0000 C=    0.0000
 XYZ=   58.0000   69.8890   18.2000 Q=    0.4215 A=    0.0000 R=    
0.0000 C=    0.0000
 Self energy of the charges =                 -nan
 MM   energy of the charges =         0.0000000000
 Nuclear-Charge attraction  =        -6.3361909572
   132 basis functions      396 primitive gaussians
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy       230.5357166344 Hartrees.
 Nuclear repulsion after solvent point charges=                -nan 
Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   132 RedAO= T  NBF=   132
 NBsUse=   132 1.00D-04 NBFU=   132
 Projected INDO Guess.
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 integrals in memory in canonical form, NReq=    39760540.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(RHF) =                -nan A.U. after   58 cycles
             Convg  =    0.8843D-08             -V/T =     nan
             S**2   =   0.0000
 Range of M.O.s used for correlation:    23   132
 NBasis=   132 NAE=    79 NBE=    79 NFC=    22 NFV=     0
 NROrb=    110 NOA=    57 NOB=    57 NVA=    53 NVB=    53

 **** Fatal Problem: The smallest alpha delta epsilon is  0.45156774D-03

 Error termination via Lnk1e in /usr/local/g98/l801.exe.
 Job cpu time:  0 days  0 hours 17 minutes 29.9 seconds.
 File lengths (MBytes):  RWF=   19 Int=    0 D2E=    0 Chk=    1 Scr=    1