*.logfile提示：ERROR DETECTED: kfopsc: Writing in multiply open section Symmetry

如果是在使用Relativity: Scalar以及Spin-Orbit(perturbative)计算激发态，并且设置了SCRF溶剂化，那么这个错误是由于SCRF不支持Spin-Orbit(perturbative)导致的。

另外，激发态结构优化，不支持相对论包括Scalar和Spin-Orbit。

激发态计算，溶剂化采用COSMO方法，如下是可以的：

#! /bin/sh
 
# ==============================
# The Molecule
# ==============================
 
"$ADFBIN/adf" <<eor
ATOMS
1 O      -0.935603212300      -3.258970209000      -0.027234742960     R=1.40
2 H      -1.234343324000      -4.164517529000      -0.138313084900     R=1.20
3 H      -0.039382878870      -3.257596655000       0.316839707200     R=1.20
END
 
GUIBONDS
1 2 1 1.0
2 3 1 1.0
END
 
SYMMETRY NOSYM
 
SOLVATION
    Surf Delley
    Solvent name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END
 
BASIS
type DZP
core Large
createoutput None
END
 
XC
GGA Becke Perdew
END
 
RELATIVISTIC Scalar ZORA
 
SOPERT
 
EXCITATIONS
Davidson
NTO
END
 
ALLPOINTS
NOPRINT LOGFILE
 
eor